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Showing metabocard for Mitoxantrone (HMDB0015335)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (4)transporters (3) Show 7 proteinsXML
enzymes (4)transporters (3) Show 7 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:51 UTC
Update Date2022-03-07 02:51:57 UTC
HMDB IDHMDB0015335
Secondary Accession Numbers
  • HMDB15335
Metabolite Identification
Common NameMitoxantrone
DescriptionMitoxantrone, also known as novantron or misostol, belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. Mitoxantrone has been shown in vitro to inhibit B cell, T cell, and macrophage proliferation and impair antigen presentation, as well as the secretion of interferon gamma, TNFa, and IL-2. Mitoxantrone is a drug which is used for the treatment of secondary (chronic) progressive, progressive relapsing, or worsening relapsing-remitting multiple sclerosis. Mitoxantrone is a very strong basic compound (based on its pKa). In humans, mitoxantrone is involved in irinotecan metabolism pathway. Mitoxantrone is only found in individuals that have used or taken this drug. Mitoxantrone is formally rated as a possible carcinogen (by IARC 2B) and is also a potentially toxic compound. Mitoxantrone also interferes with ribonucleic acid (RNA) and is a potent inhibitor of topoisomerase II, an enzyme responsible for uncoiling and repairing damaged DNA. It has a cytocidal effect on both proliferating and nonproliferating cultured human cells, suggesting lack of cell cycle phase specificity. It is an anthracenedione-derived antineoplastic agent.
Structure
Data?1582753285
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0015335 (Mitoxantrone)

1204
  Mrv0541 02231215192D          

 32 34  0  0  0  0            999 V2000
    3.8495   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070   -1.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070    1.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3922   -5.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3922    5.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2919   -1.6785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2919    1.6785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7016   -3.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7016    3.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015   -0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015    0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490   -0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490    0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0015   -2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0015    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975    0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921   -2.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921    2.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6922   -4.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6922    4.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4018   -4.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4018    4.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 18  2  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  9 25  1  0  0  0  0
  9 29  1  0  0  0  0
 10 26  1  0  0  0  0
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 16 24  2  0  0  0  0
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 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 27 28  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
Download

3D MOL for HMDB0015335 (Mitoxantrone)

HMDB0015335
     RDKit          3D
Mitoxantrone
 60 62  0  0  0  0  0  0  0  0999 V2000
    2.6891   -2.5024   -0.2628 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4514   -2.5027   -0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8256   -3.8460   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784   -4.9993   -0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9518   -4.9118   -0.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9886   -6.2390   -0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3959   -6.3046   -0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1446   -5.1467   -0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5279   -5.2321   -0.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423   -3.8969   -0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3573   -2.6836   -0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5996   -2.8175   -0.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7406   -1.3620   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4740   -0.2051   -0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8838   -0.2026   -0.5037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6244    1.0700   -0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0931    0.7940   -0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8693    2.0110   -0.6046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8544    2.6935    0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7053    3.9521    0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0076    3.6530    0.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422    1.0494   -0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5150    1.1261   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2796   -0.0548   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732    0.1412   -0.2046 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245    1.4836   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7411    1.4871   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324    2.8796    0.0188 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5444    3.0884    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1049    2.5557    1.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4927    3.2391    2.3997 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598   -1.2837   -0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529   -5.7262   -0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5966   -7.1463   -0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8405   -7.2807   -0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9881   -6.1228   -0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4561   -1.0313   -0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    1.6607    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2982    1.6451   -1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3372    0.2391   -1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4793    0.1605    0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7914    1.9489   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2376    2.0818    1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8143    3.0173    0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2882    4.6022   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6334    4.4944    1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2156    2.6853    0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201    1.9726   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0011    2.1155   -0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542   -0.6144   -0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9299    2.1065   -0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8012    2.0046    0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1717    1.0967   -1.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0616    0.8713    0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448    3.2505    0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7749    4.1680   -0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0044    2.5617   -0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2099    2.7325    1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8594    1.4921    1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0161    3.9812    2.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
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  8 10  2  0
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 18 19  1  0
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 20 21  1  0
 14 22  1  0
 22 23  2  0
 23 24  1  0
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 26 27  1  0
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 29 30  1  0
 30 31  1  0
 24 32  2  0
 32  2  1  0
 10  3  1  0
 32 13  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  9 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
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 22 48  1  0
 23 49  1  0
 25 50  1  0
 26 51  1  0
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 27 53  1  0
 27 54  1  0
 28 55  1  0
 29 56  1  0
 29 57  1  0
 30 58  1  0
 30 59  1  0
 31 60  1  0
M  END
Download

3D SDF for HMDB0015335 (Mitoxantrone)

1204
  Mrv0541 02231215192D          

 32 34  0  0  0  0            999 V2000
    3.8495   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070   -1.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070    1.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3922   -5.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3922    5.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2919   -1.6785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2919    1.6785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7016   -3.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7016    3.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015   -0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015    0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490   -0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490    0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0015   -2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0015    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975    0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921   -2.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921    2.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6922   -4.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6922    4.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4018   -4.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4018    4.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 18  2  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  9 25  1  0  0  0  0
  9 29  1  0  0  0  0
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 15 23  2  0  0  0  0
 16 18  1  0  0  0  0
 16 24  2  0  0  0  0
 19 20  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 27 28  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015335

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCNCCNC1=C2C(=O)C3=C(O)C=CC(O)=C3C(=O)C2=C(NCCNCCO)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2

> <INCHI_KEY>
KKZJGLLVHKMTCM-UHFFFAOYSA-N

> <FORMULA>
C22H28N4O6

> <MOLECULAR_WEIGHT>
444.4809

> <EXACT_MASS>
444.200884648

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
48.48888395951877

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-dihydroxy-5,8-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
1.1855144925179166

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
11.443380219395294

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.77568345472791

> <JCHEM_PKA_STRONGEST_BASIC>
9.08297868661571

> <JCHEM_POLAR_SURFACE_AREA>
163.18

> <JCHEM_REFRACTIVITY>
123.53379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mitoxantrone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0015335 (Mitoxantrone)

HMDB0015335
     RDKit          3D
Mitoxantrone
 60 62  0  0  0  0  0  0  0  0999 V2000
    2.6891   -2.5024   -0.2628 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4514   -2.5027   -0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8256   -3.8460   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784   -4.9993   -0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9518   -4.9118   -0.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9886   -6.2390   -0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3959   -6.3046   -0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1446   -5.1467   -0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5279   -5.2321   -0.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423   -3.8969   -0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3573   -2.6836   -0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5996   -2.8175   -0.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7406   -1.3620   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4740   -0.2051   -0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8838   -0.2026   -0.5037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6244    1.0700   -0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0931    0.7940   -0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8693    2.0110   -0.6046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8544    2.6935    0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7053    3.9521    0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0076    3.6530    0.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422    1.0494   -0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5150    1.1261   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2796   -0.0548   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732    0.1412   -0.2046 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245    1.4836   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7411    1.4871   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324    2.8796    0.0188 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5444    3.0884    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1049    2.5557    1.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4927    3.2391    2.3997 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598   -1.2837   -0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529   -5.7262   -0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5966   -7.1463   -0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8405   -7.2807   -0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9881   -6.1228   -0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4561   -1.0313   -0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    1.6607    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2982    1.6451   -1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3372    0.2391   -1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4793    0.1605    0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7914    1.9489   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2376    2.0818    1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8143    3.0173    0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2882    4.6022   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6334    4.4944    1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2156    2.6853    0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201    1.9726   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0011    2.1155   -0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542   -0.6144   -0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9299    2.1065   -0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8012    2.0046    0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1717    1.0967   -1.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0616    0.8713    0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448    3.2505    0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7749    4.1680   -0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0044    2.5617   -0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2099    2.7325    1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8594    1.4921    1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0161    3.9812    2.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 14 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 24 32  2  0
 32  2  1  0
 10  3  1  0
 32 13  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  9 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 25 50  1  0
 26 51  1  0
 26 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 29 56  1  0
 29 57  1  0
 30 58  1  0
 30 59  1  0
 31 60  1  0
M  END
Download

PDB for HMDB0015335 (Mitoxantrone)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1204                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       7.186  -3.080   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       7.186   3.080   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       4.493  -3.133   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.493   3.133   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      13.799 -10.109   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      13.799  10.109   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       9.878  -3.133   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       9.878   3.133   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      12.510  -6.244   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      12.510   6.244   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       8.519  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.519   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.896  -1.593   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.896   1.593   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.852  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.852   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.186  -1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.186   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.291  -0.802   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.291   0.802   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.203  -3.919   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.203   3.919   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.475  -1.593   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.475   1.593   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.185  -5.459   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.185   5.459   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.080  -0.802   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.080   0.802   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.492  -7.784   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.492   7.784   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.817  -8.569   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.817   8.569   0.000  0.00  0.00           C+0
CONECT    1   17                                                            
CONECT    2   18                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5   31                                                            
CONECT    6   32                                                            
CONECT    7   13   21                                                       
CONECT    8   14   22                                                       
CONECT    9   25   29                                                       
CONECT   10   26   30                                                       
CONECT   11   12   13   17                                                  
CONECT   12   11   14   18                                                  
CONECT   13    7   11   19                                                  
CONECT   14    8   12   20                                                  
CONECT   15   16   17   23                                                  
CONECT   16   15   18   24                                                  
CONECT   17    1   11   15                                                  
CONECT   18    2   12   16                                                  
CONECT   19   13   20                                                       
CONECT   20   14   19                                                       
CONECT   21    7   25                                                       
CONECT   22    8   26                                                       
CONECT   23    3   15   27                                                  
CONECT   24    4   16   28                                                  
CONECT   25    9   21                                                       
CONECT   26   10   22                                                       
CONECT   27   23   28                                                       
CONECT   28   24   27                                                       
CONECT   29    9   31                                                       
CONECT   30   10   32                                                       
CONECT   31    5   29                                                       
CONECT   32    6   30                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END
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3D PDB for HMDB0015335 (Mitoxantrone)

COMPND    HMDB0015335
HETATM    1  O1  UNL     1       2.689  -2.502  -0.263  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.451  -2.503  -0.329  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.826  -3.846  -0.395  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.578  -4.999  -0.384  1.00  0.00           C  
HETATM    5  O2  UNL     1       2.952  -4.912  -0.310  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.989  -6.239  -0.446  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.396  -6.305  -0.521  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.145  -5.147  -0.531  1.00  0.00           C  
HETATM    9  O3  UNL     1      -2.528  -5.232  -0.606  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.542  -3.897  -0.469  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.357  -2.684  -0.481  1.00  0.00           C  
HETATM   12  O4  UNL     1      -2.600  -2.817  -0.550  1.00  0.00           O  
HETATM   13  C9  UNL     1      -0.741  -1.362  -0.416  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.474  -0.205  -0.422  1.00  0.00           C  
HETATM   15  N1  UNL     1      -2.884  -0.203  -0.504  1.00  0.00           N  
HETATM   16  C11 UNL     1      -3.624   1.070  -0.491  1.00  0.00           C  
HETATM   17  C12 UNL     1      -5.093   0.794  -0.613  1.00  0.00           C  
HETATM   18  N2  UNL     1      -5.869   2.011  -0.605  1.00  0.00           N  
HETATM   19  C13 UNL     1      -5.854   2.693   0.663  1.00  0.00           C  
HETATM   20  C14 UNL     1      -6.705   3.952   0.529  1.00  0.00           C  
HETATM   21  O5  UNL     1      -8.008   3.653   0.192  1.00  0.00           O  
HETATM   22  C15 UNL     1      -0.842   1.049  -0.353  1.00  0.00           C  
HETATM   23  C16 UNL     1       0.515   1.126  -0.279  1.00  0.00           C  
HETATM   24  C17 UNL     1       1.280  -0.055  -0.273  1.00  0.00           C  
HETATM   25  N3  UNL     1       2.673   0.141  -0.205  1.00  0.00           N  
HETATM   26  C18 UNL     1       3.224   1.484  -0.111  1.00  0.00           C  
HETATM   27  C19 UNL     1       4.741   1.487  -0.077  1.00  0.00           C  
HETATM   28  N4  UNL     1       5.132   2.880   0.019  1.00  0.00           N  
HETATM   29  C20 UNL     1       6.544   3.088   0.050  1.00  0.00           C  
HETATM   30  C21 UNL     1       7.105   2.556   1.346  1.00  0.00           C  
HETATM   31  O6  UNL     1       6.493   3.239   2.400  1.00  0.00           O  
HETATM   32  C22 UNL     1       0.660  -1.284  -0.340  1.00  0.00           C  
HETATM   33  H1  UNL     1       3.553  -5.726  -0.302  1.00  0.00           H  
HETATM   34  H2  UNL     1       1.597  -7.146  -0.437  1.00  0.00           H  
HETATM   35  H3  UNL     1      -0.840  -7.281  -0.568  1.00  0.00           H  
HETATM   36  H4  UNL     1      -2.988  -6.123  -0.651  1.00  0.00           H  
HETATM   37  H5  UNL     1      -3.456  -1.031  -0.575  1.00  0.00           H  
HETATM   38  H6  UNL     1      -3.369   1.661   0.403  1.00  0.00           H  
HETATM   39  H7  UNL     1      -3.298   1.645  -1.379  1.00  0.00           H  
HETATM   40  H8  UNL     1      -5.337   0.239  -1.543  1.00  0.00           H  
HETATM   41  H9  UNL     1      -5.479   0.161   0.218  1.00  0.00           H  
HETATM   42  H10 UNL     1      -6.791   1.949  -1.048  1.00  0.00           H  
HETATM   43  H11 UNL     1      -6.238   2.082   1.495  1.00  0.00           H  
HETATM   44  H12 UNL     1      -4.814   3.017   0.938  1.00  0.00           H  
HETATM   45  H13 UNL     1      -6.288   4.602  -0.267  1.00  0.00           H  
HETATM   46  H14 UNL     1      -6.633   4.494   1.497  1.00  0.00           H  
HETATM   47  H15 UNL     1      -8.216   2.685   0.209  1.00  0.00           H  
HETATM   48  H16 UNL     1      -1.420   1.973  -0.356  1.00  0.00           H  
HETATM   49  H17 UNL     1       1.001   2.115  -0.226  1.00  0.00           H  
HETATM   50  H18 UNL     1       3.354  -0.614  -0.218  1.00  0.00           H  
HETATM   51  H19 UNL     1       2.930   2.106  -0.998  1.00  0.00           H  
HETATM   52  H20 UNL     1       2.801   2.005   0.776  1.00  0.00           H  
HETATM   53  H21 UNL     1       5.172   1.097  -1.016  1.00  0.00           H  
HETATM   54  H22 UNL     1       5.062   0.871   0.774  1.00  0.00           H  
HETATM   55  H23 UNL     1       4.645   3.251   0.872  1.00  0.00           H  
HETATM   56  H24 UNL     1       6.775   4.168  -0.054  1.00  0.00           H  
HETATM   57  H25 UNL     1       7.004   2.562  -0.830  1.00  0.00           H  
HETATM   58  H26 UNL     1       8.210   2.733   1.343  1.00  0.00           H  
HETATM   59  H27 UNL     1       6.859   1.492   1.454  1.00  0.00           H  
HETATM   60  H28 UNL     1       7.016   3.981   2.751  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   32
CONECT    3    4    4   10
CONECT    4    5    6
CONECT    5   33
CONECT    6    7    7   34
CONECT    7    8   35
CONECT    8    9   10   10
CONECT    9   36
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   14   32
CONECT   14   15   22
CONECT   15   16   37
CONECT   16   17   38   39
CONECT   17   18   40   41
CONECT   18   19   42
CONECT   19   20   43   44
CONECT   20   21   45   46
CONECT   21   47
CONECT   22   23   23   48
CONECT   23   24   49
CONECT   24   25   32   32
CONECT   25   26   50
CONECT   26   27   51   52
CONECT   27   28   53   54
CONECT   28   29   55
CONECT   29   30   56   57
CONECT   30   31   58   59
CONECT   31   60
END
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SMILES for HMDB0015335 (Mitoxantrone)

OCCNCCNC1=C2C(=O)C3=C(O)C=CC(O)=C3C(=O)C2=C(NCCNCCO)C=C1
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INCHI for HMDB0015335 (Mitoxantrone)

InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,4-DIHYDROXY-5,8-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)-9,10-anthracenedioneChEBI
MitoxantronaChEBI
MitoxantronumChEBI
MisostolKegg
MitoxanthroneHMDB
MitoxantronHMDB
ASTA medica brand OF mitoxantrone hydrochlorideHMDB
RalenovaHMDB
Wyeth brand OF mitoxantrone hydrochlorideHMDB
AHP brand OF mitoxantrone hydrochlorideHMDB
Acetate, mitoxantroneHMDB
Lederle brand OF mitoxantrone hydrochlorideHMDB
MitozantroneHMDB
NovantronHMDB
Baxter oncology brand OF mitoxantrone hydrochlorideHMDB
Columbia brand OF mitoxantrone hydrochlorideHMDB
Hydrochloride, mitoxantroneHMDB
Mitoxantrone acetateHMDB
NovantroneHMDB
OnkotroneHMDB
PralifanHMDB
Amgen brand OF mitoxantrone hydrochlorideHMDB
DHAQHMDB
Inibsa brand OF mitoxantrone hydrochlorideHMDB
Mitoxantrone hydrochlorideHMDB
MitroxoneHMDB
Chemical FormulaC22H28N4O6
Average Molecular Weight444.4809
Monoisotopic Molecular Weight444.200884648
IUPAC Name1,4-dihydroxy-5,8-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)-9,10-dihydroanthracene-9,10-dione
Traditional Namemitoxantrone
CAS Registry Number65271-80-9
SMILES
OCCNCCNC1=C2C(=O)C3=C(O)C=CC(O)=C3C(=O)C2=C(NCCNCCO)C=C1
InChI Identifier
InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2
InChI KeyKKZJGLLVHKMTCM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.
KingdomOrganic compounds
Super ClassBenzenoids
ClassAnthracenes
Sub ClassAnthraquinones
Direct ParentAnthraquinones
Alternative Parents
Substituents
  • 9,10-anthraquinone
  • Anthraquinone
  • Aryl ketone
  • 1-hydroxy-2-unsubstituted benzenoid
  • Secondary aliphatic/aromatic amine
  • Vinylogous acid
  • Vinylogous amide
  • 1,2-aminoalcohol
  • Ketone
  • Secondary amine
  • Secondary aliphatic amine
  • Alkanolamine
  • Organic oxide
  • Organopnictogen compound
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Alcohol
  • Hydrocarbon derivative
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.73 g/LNot Available
LogP-3.1Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.73 g/LALOGPS
logP0.91ALOGPS
logP1.19ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)9.78ChemAxon
pKa (Strongest Basic)9.08ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area163.18 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity123.53 m³·mol⁻¹ChemAxon
Polarizability48.49 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+205.00231661259
DarkChem[M-H]-198.87931661259
DeepCCS[M+H]+206.23330932474
DeepCCS[M-H]-203.87530932474
DeepCCS[M-2H]-238.0630932474
DeepCCS[M+Na]+213.28930932474
AllCCS[M+H]+203.432859911
AllCCS[M+H-H2O]+201.432859911
AllCCS[M+NH4]+205.332859911
AllCCS[M+Na]+205.832859911
AllCCS[M-H]-198.932859911
AllCCS[M+Na-2H]-199.832859911
AllCCS[M+HCOO]-201.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
MitoxantroneOCCNCCNC1=C2C(=O)C3=C(O)C=CC(O)=C3C(=O)C2=C(NCCNCCO)C=C15913.4Standard polar33892256
MitoxantroneOCCNCCNC1=C2C(=O)C3=C(O)C=CC(O)=C3C(=O)C2=C(NCCNCCO)C=C14129.2Standard non polar33892256
MitoxantroneOCCNCCNC1=C2C(=O)C3=C(O)C=CC(O)=C3C(=O)C2=C(NCCNCCO)C=C14503.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Mitoxantrone,1TMS,isomer #1C[Si](C)(C)OCCNCCNC1=CC=C(NCCNCCO)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O4253.0Semi standard non polar33892256
Mitoxantrone,1TMS,isomer #2C[Si](C)(C)OC1=CC=C(O)C2=C1C(=O)C1=C(NCCNCCO)C=CC(NCCNCCO)=C1C2=O4304.4Semi standard non polar33892256
Mitoxantrone,1TMS,isomer #3C[Si](C)(C)N(CCO)CCNC1=CC=C(NCCNCCO)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O4354.2Semi standard non polar33892256
Mitoxantrone,1TMS,isomer #4C[Si](C)(C)N(CCNCCO)C1=CC=C(NCCNCCO)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O4193.0Semi standard non polar33892256
Mitoxantrone,2TMS,isomer #1C[Si](C)(C)OCCNCCNC1=CC=C(NCCNCCO[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O4151.6Semi standard non polar33892256
Mitoxantrone,2TMS,isomer #10C[Si](C)(C)OC1=CC=C(O)C2=C1C(=O)C1=C(NCCN(CCO)[Si](C)(C)C)C=CC(NCCNCCO)=C1C2=O4315.5Semi standard non polar33892256
Mitoxantrone,2TMS,isomer #11C[Si](C)(C)OC1=CC=C(O)C2=C1C(=O)C1=C(NCCNCCO)C=CC(N(CCNCCO)[Si](C)(C)C)=C1C2=O4161.7Semi standard non polar33892256
Mitoxantrone,2TMS,isomer #12C[Si](C)(C)OC1=CC=C(O)C2=C1C(=O)C1=C(NCCNCCO)C=CC(NCCN(CCO)[Si](C)(C)C)=C1C2=O4316.4Semi standard non polar33892256
Mitoxantrone,2TMS,isomer #13C[Si](C)(C)N(CCO)CCN(C1=CC=C(NCCNCCO)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O)[Si](C)(C)C4112.1Semi standard non polar33892256
Mitoxantrone,2TMS,isomer #14C[Si](C)(C)N(CCO)CCNC1=CC=C(N(CCNCCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O4166.0Semi standard non polar33892256
Mitoxantrone,2TMS,isomer #15C[Si](C)(C)N(CCO)CCNC1=CC=C(NCCN(CCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O4338.3Semi standard non polar33892256
Mitoxantrone,2TMS,isomer #16C[Si](C)(C)N(CCNCCO)C1=CC=C(N(CCNCCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O4007.6Semi standard non polar33892256
Mitoxantrone,2TMS,isomer #2C[Si](C)(C)OCCNCCNC1=CC=C(NCCNCCO)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O4199.2Semi standard non polar33892256
Mitoxantrone,2TMS,isomer #3C[Si](C)(C)OCCNCCNC1=CC=C(NCCNCCO)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O4199.3Semi standard non polar33892256
Mitoxantrone,2TMS,isomer #4C[Si](C)(C)OCCN(CCNC1=CC=C(NCCNCCO)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O)[Si](C)(C)C4270.0Semi standard non polar33892256
Mitoxantrone,2TMS,isomer #5C[Si](C)(C)OCCNCCN(C1=CC=C(NCCNCCO)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O)[Si](C)(C)C4086.0Semi standard non polar33892256
Mitoxantrone,2TMS,isomer #6C[Si](C)(C)OCCNCCNC1=CC=C(N(CCNCCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O4077.6Semi standard non polar33892256
Mitoxantrone,2TMS,isomer #7C[Si](C)(C)OCCNCCNC1=CC=C(NCCN(CCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O4253.4Semi standard non polar33892256
Mitoxantrone,2TMS,isomer #8C[Si](C)(C)OC1=CC=C(O[Si](C)(C)C)C2=C1C(=O)C1=C(NCCNCCO)C=CC(NCCNCCO)=C1C2=O4232.6Semi standard non polar33892256
Mitoxantrone,2TMS,isomer #9C[Si](C)(C)OC1=CC=C(O)C2=C1C(=O)C1=C(N(CCNCCO)[Si](C)(C)C)C=CC(NCCNCCO)=C1C2=O4166.1Semi standard non polar33892256
Mitoxantrone,3TMS,isomer #1C[Si](C)(C)OCCNCCNC1=CC=C(NCCNCCO[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O4128.0Semi standard non polar33892256
Mitoxantrone,3TMS,isomer #10C[Si](C)(C)OCCNCCN(C1=CC=C(NCCNCCO)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C4056.8Semi standard non polar33892256
Mitoxantrone,3TMS,isomer #11C[Si](C)(C)OCCNCCNC1=CC=C(N(CCNCCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O4060.3Semi standard non polar33892256
Mitoxantrone,3TMS,isomer #12C[Si](C)(C)OCCNCCNC1=CC=C(NCCN(CCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O4245.1Semi standard non polar33892256
Mitoxantrone,3TMS,isomer #13C[Si](C)(C)OCCN(CCN(C1=CC=C(NCCNCCO)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C4084.0Semi standard non polar33892256
Mitoxantrone,3TMS,isomer #14C[Si](C)(C)OCCN(CCNC1=CC=C(N(CCNCCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O)[Si](C)(C)C4130.3Semi standard non polar33892256
Mitoxantrone,3TMS,isomer #15C[Si](C)(C)OCCN(CCNC1=CC=C(NCCN(CCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O)[Si](C)(C)C4313.3Semi standard non polar33892256
Mitoxantrone,3TMS,isomer #16C[Si](C)(C)OCCNCCN(C1=CC=C(N(CCNCCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O)[Si](C)(C)C3858.6Semi standard non polar33892256
Mitoxantrone,3TMS,isomer #17C[Si](C)(C)OCCNCCN(C1=CC=C(NCCN(CCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O)[Si](C)(C)C4080.7Semi standard non polar33892256
Mitoxantrone,3TMS,isomer #18C[Si](C)(C)OCCNCCNC1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O4023.1Semi standard non polar33892256
Mitoxantrone,3TMS,isomer #19C[Si](C)(C)OC1=CC=C(O[Si](C)(C)C)C2=C1C(=O)C1=C(NCCNCCO)C=CC(N(CCNCCO)[Si](C)(C)C)=C1C2=O4106.6Semi standard non polar33892256
Mitoxantrone,3TMS,isomer #2C[Si](C)(C)OCCNCCNC1=CC=C(NCCN(CCO[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O4189.6Semi standard non polar33892256
Mitoxantrone,3TMS,isomer #20C[Si](C)(C)OC1=CC=C(O[Si](C)(C)C)C2=C1C(=O)C1=C(NCCNCCO)C=CC(NCCN(CCO)[Si](C)(C)C)=C1C2=O4271.0Semi standard non polar33892256
Mitoxantrone,3TMS,isomer #21C[Si](C)(C)OC1=CC=C(O)C2=C1C(=O)C1=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C=CC(NCCNCCO)=C1C2=O4102.5Semi standard non polar33892256
Mitoxantrone,3TMS,isomer #22C[Si](C)(C)OC1=CC=C(O)C2=C1C(=O)C1=C(N(CCNCCO)[Si](C)(C)C)C=CC(N(CCNCCO)[Si](C)(C)C)=C1C2=O3970.4Semi standard non polar33892256
Mitoxantrone,3TMS,isomer #23C[Si](C)(C)OC1=CC=C(O)C2=C1C(=O)C1=C(N(CCNCCO)[Si](C)(C)C)C=CC(NCCN(CCO)[Si](C)(C)C)=C1C2=O4160.1Semi standard non polar33892256
Mitoxantrone,3TMS,isomer #24C[Si](C)(C)OC1=CC=C(O)C2=C1C(=O)C1=C(NCCN(CCO)[Si](C)(C)C)C=CC(N(CCNCCO)[Si](C)(C)C)=C1C2=O4161.4Semi standard non polar33892256
Mitoxantrone,3TMS,isomer #25C[Si](C)(C)OC1=CC=C(O)C2=C1C(=O)C1=C(NCCN(CCO)[Si](C)(C)C)C=CC(NCCN(CCO)[Si](C)(C)C)=C1C2=O4345.4Semi standard non polar33892256
Mitoxantrone,3TMS,isomer #26C[Si](C)(C)OC1=CC=C(O)C2=C1C(=O)C1=C(NCCNCCO)C=CC(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)=C1C2=O4102.5Semi standard non polar33892256
Mitoxantrone,3TMS,isomer #27C[Si](C)(C)N(CCO)CCN(C1=CC=C(N(CCNCCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O)[Si](C)(C)C3953.4Semi standard non polar33892256
Mitoxantrone,3TMS,isomer #28C[Si](C)(C)N(CCO)CCNC1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O4152.0Semi standard non polar33892256
Mitoxantrone,3TMS,isomer #3C[Si](C)(C)OCCNCCNC1=CC=C(N(CCNCCO[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O3991.7Semi standard non polar33892256
Mitoxantrone,3TMS,isomer #4C[Si](C)(C)OCCNCCNC1=CC=C(NCCNCCO)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O4142.6Semi standard non polar33892256
Mitoxantrone,3TMS,isomer #5C[Si](C)(C)OCCN(CCNC1=CC=C(NCCNCCO)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O)[Si](C)(C)C4272.2Semi standard non polar33892256
Mitoxantrone,3TMS,isomer #6C[Si](C)(C)OCCNCCN(C1=CC=C(NCCNCCO)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O)[Si](C)(C)C4065.8Semi standard non polar33892256
Mitoxantrone,3TMS,isomer #7C[Si](C)(C)OCCNCCNC1=CC=C(N(CCNCCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O4050.9Semi standard non polar33892256
Mitoxantrone,3TMS,isomer #8C[Si](C)(C)OCCNCCNC1=CC=C(NCCN(CCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O4244.9Semi standard non polar33892256
Mitoxantrone,3TMS,isomer #9C[Si](C)(C)OCCN(CCNC1=CC=C(NCCNCCO)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C4271.6Semi standard non polar33892256
Mitoxantrone,4TMS,isomer #1C[Si](C)(C)OCCNCCNC1=CC=C(NCCNCCO[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O4062.3Semi standard non polar33892256
Mitoxantrone,4TMS,isomer #10C[Si](C)(C)OCCN(CCNC1=CC=C(NCCNCCO)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C4222.5Semi standard non polar33892256
Mitoxantrone,4TMS,isomer #11C[Si](C)(C)OCCNCCN(C1=CC=C(NCCNCCO)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C4009.3Semi standard non polar33892256
Mitoxantrone,4TMS,isomer #12C[Si](C)(C)OCCNCCNC1=CC=C(N(CCNCCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O4007.0Semi standard non polar33892256
Mitoxantrone,4TMS,isomer #13C[Si](C)(C)OCCNCCNC1=CC=C(NCCN(CCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O4200.0Semi standard non polar33892256
Mitoxantrone,4TMS,isomer #14C[Si](C)(C)OCCN(CCN(C1=CC=C(NCCNCCO)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C4090.6Semi standard non polar33892256
Mitoxantrone,4TMS,isomer #15C[Si](C)(C)OCCN(CCNC1=CC=C(N(CCNCCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O)[Si](C)(C)C4130.9Semi standard non polar33892256
Mitoxantrone,4TMS,isomer #16C[Si](C)(C)OCCN(CCNC1=CC=C(NCCN(CCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O)[Si](C)(C)C4312.1Semi standard non polar33892256
Mitoxantrone,4TMS,isomer #17C[Si](C)(C)OCCNCCN(C1=CC=C(N(CCNCCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O)[Si](C)(C)C3866.2Semi standard non polar33892256
Mitoxantrone,4TMS,isomer #18C[Si](C)(C)OCCNCCN(C1=CC=C(NCCN(CCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O)[Si](C)(C)C4090.1Semi standard non polar33892256
Mitoxantrone,4TMS,isomer #19C[Si](C)(C)OCCNCCNC1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O4024.3Semi standard non polar33892256
Mitoxantrone,4TMS,isomer #2C[Si](C)(C)OCCNCCNC1=CC=C(NCCN(CCO[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O4188.2Semi standard non polar33892256
Mitoxantrone,4TMS,isomer #20C[Si](C)(C)OCCN(CCN(C1=CC=C(NCCNCCO)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C4089.7Semi standard non polar33892256
Mitoxantrone,4TMS,isomer #21C[Si](C)(C)OCCN(CCNC1=CC=C(N(CCNCCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C4129.6Semi standard non polar33892256
Mitoxantrone,4TMS,isomer #22C[Si](C)(C)OCCN(CCNC1=CC=C(NCCN(CCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C4312.1Semi standard non polar33892256
Mitoxantrone,4TMS,isomer #23C[Si](C)(C)OCCNCCN(C1=CC=C(N(CCNCCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C3866.2Semi standard non polar33892256
Mitoxantrone,4TMS,isomer #24C[Si](C)(C)OCCNCCN(C1=CC=C(NCCN(CCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C4092.9Semi standard non polar33892256
Mitoxantrone,4TMS,isomer #25C[Si](C)(C)OCCNCCNC1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O4022.7Semi standard non polar33892256
Mitoxantrone,4TMS,isomer #26C[Si](C)(C)OCCN(CCN(C1=CC=C(N(CCNCCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C3939.4Semi standard non polar33892256
Mitoxantrone,4TMS,isomer #27C[Si](C)(C)OCCN(CCN(C1=CC=C(NCCN(CCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C4146.6Semi standard non polar33892256
Mitoxantrone,4TMS,isomer #28C[Si](C)(C)OCCN(CCNC1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O)[Si](C)(C)C4131.8Semi standard non polar33892256
Mitoxantrone,4TMS,isomer #29C[Si](C)(C)OCCNCCN(C1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O)[Si](C)(C)C3885.8Semi standard non polar33892256
Mitoxantrone,4TMS,isomer #3C[Si](C)(C)OCCNCCNC1=CC=C(N(CCNCCO[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O3971.6Semi standard non polar33892256
Mitoxantrone,4TMS,isomer #30C[Si](C)(C)OC1=CC=C(O[Si](C)(C)C)C2=C1C(=O)C1=C(N(CCNCCO)[Si](C)(C)C)C=CC(N(CCNCCO)[Si](C)(C)C)=C1C2=O3948.7Semi standard non polar33892256
Mitoxantrone,4TMS,isomer #31C[Si](C)(C)OC1=CC=C(O[Si](C)(C)C)C2=C1C(=O)C1=C(NCCN(CCO)[Si](C)(C)C)C=CC(N(CCNCCO)[Si](C)(C)C)=C1C2=O4116.9Semi standard non polar33892256
Mitoxantrone,4TMS,isomer #32C[Si](C)(C)OC1=CC=C(O[Si](C)(C)C)C2=C1C(=O)C1=C(NCCNCCO)C=CC(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)=C1C2=O4071.9Semi standard non polar33892256
Mitoxantrone,4TMS,isomer #33C[Si](C)(C)OC1=CC=C(O[Si](C)(C)C)C2=C1C(=O)C1=C(NCCN(CCO)[Si](C)(C)C)C=CC(NCCN(CCO)[Si](C)(C)C)=C1C2=O4306.4Semi standard non polar33892256
Mitoxantrone,4TMS,isomer #34C[Si](C)(C)OC1=CC=C(O)C2=C1C(=O)C1=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C=CC(N(CCNCCO)[Si](C)(C)C)=C1C2=O3965.3Semi standard non polar33892256
Mitoxantrone,4TMS,isomer #35C[Si](C)(C)OC1=CC=C(O)C2=C1C(=O)C1=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C=CC(NCCN(CCO)[Si](C)(C)C)=C1C2=O4164.1Semi standard non polar33892256
Mitoxantrone,4TMS,isomer #36C[Si](C)(C)OC1=CC=C(O)C2=C1C(=O)C1=C(N(CCNCCO)[Si](C)(C)C)C=CC(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)=C1C2=O3964.9Semi standard non polar33892256
Mitoxantrone,4TMS,isomer #37C[Si](C)(C)OC1=CC=C(O)C2=C1C(=O)C1=C(NCCN(CCO)[Si](C)(C)C)C=CC(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)=C1C2=O4166.3Semi standard non polar33892256
Mitoxantrone,4TMS,isomer #38C[Si](C)(C)N(CCO)CCN(C1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O)[Si](C)(C)C4007.3Semi standard non polar33892256
Mitoxantrone,4TMS,isomer #4C[Si](C)(C)OCCNCCNC1=CC=C(N(CCNCCO[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O3976.5Semi standard non polar33892256
Mitoxantrone,4TMS,isomer #5C[Si](C)(C)OCCNCCNC1=CC=C(NCCN(CCO[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O4189.8Semi standard non polar33892256
Mitoxantrone,4TMS,isomer #6C[Si](C)(C)OCCN(CCNC1=CC=C(NCCN(CCO[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O)[Si](C)(C)C4268.0Semi standard non polar33892256
Mitoxantrone,4TMS,isomer #7C[Si](C)(C)OCCNCCN(C1=CC=C(NCCN(CCO[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O)[Si](C)(C)C4055.6Semi standard non polar33892256
Mitoxantrone,4TMS,isomer #8C[Si](C)(C)OCCNCCNC1=CC=C(N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O4021.9Semi standard non polar33892256
Mitoxantrone,4TMS,isomer #9C[Si](C)(C)OCCNCCN(C1=CC=C(N(CCNCCO[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O)[Si](C)(C)C3785.2Semi standard non polar33892256
Mitoxantrone,5TMS,isomer #1C[Si](C)(C)OCCNCCNC1=CC=C(NCCN(CCO[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O4148.2Semi standard non polar33892256
Mitoxantrone,5TMS,isomer #1C[Si](C)(C)OCCNCCNC1=CC=C(NCCN(CCO[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O4048.3Standard non polar33892256
Mitoxantrone,5TMS,isomer #1C[Si](C)(C)OCCNCCNC1=CC=C(NCCN(CCO[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O4903.6Standard polar33892256
Mitoxantrone,5TMS,isomer #10C[Si](C)(C)OCCNCCN(C1=CC=C(N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O)[Si](C)(C)C3893.7Semi standard non polar33892256
Mitoxantrone,5TMS,isomer #10C[Si](C)(C)OCCNCCN(C1=CC=C(N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O)[Si](C)(C)C3874.1Standard non polar33892256
Mitoxantrone,5TMS,isomer #10C[Si](C)(C)OCCNCCN(C1=CC=C(N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O)[Si](C)(C)C4781.8Standard polar33892256
Mitoxantrone,5TMS,isomer #11C[Si](C)(C)OCCN(CCN(C1=CC=C(NCCNCCO)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C4081.5Semi standard non polar33892256
Mitoxantrone,5TMS,isomer #11C[Si](C)(C)OCCN(CCN(C1=CC=C(NCCNCCO)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C3792.4Standard non polar33892256
Mitoxantrone,5TMS,isomer #11C[Si](C)(C)OCCN(CCN(C1=CC=C(NCCNCCO)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C4854.7Standard polar33892256
Mitoxantrone,5TMS,isomer #12C[Si](C)(C)OCCN(CCNC1=CC=C(N(CCNCCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C4092.8Semi standard non polar33892256
Mitoxantrone,5TMS,isomer #12C[Si](C)(C)OCCN(CCNC1=CC=C(N(CCNCCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C3835.2Standard non polar33892256
Mitoxantrone,5TMS,isomer #12C[Si](C)(C)OCCN(CCNC1=CC=C(N(CCNCCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C4870.7Standard polar33892256
Mitoxantrone,5TMS,isomer #13C[Si](C)(C)OCCN(CCNC1=CC=C(NCCN(CCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C4282.4Semi standard non polar33892256
Mitoxantrone,5TMS,isomer #13C[Si](C)(C)OCCN(CCNC1=CC=C(NCCN(CCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C4164.2Standard non polar33892256
Mitoxantrone,5TMS,isomer #13C[Si](C)(C)OCCN(CCNC1=CC=C(NCCN(CCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C5025.2Standard polar33892256
Mitoxantrone,5TMS,isomer #14C[Si](C)(C)OCCNCCN(C1=CC=C(N(CCNCCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C3888.1Semi standard non polar33892256
Mitoxantrone,5TMS,isomer #14C[Si](C)(C)OCCNCCN(C1=CC=C(N(CCNCCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C3595.3Standard non polar33892256
Mitoxantrone,5TMS,isomer #14C[Si](C)(C)OCCNCCN(C1=CC=C(N(CCNCCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C4681.5Standard polar33892256
Mitoxantrone,5TMS,isomer #15C[Si](C)(C)OCCNCCN(C1=CC=C(NCCN(CCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C4067.3Semi standard non polar33892256
Mitoxantrone,5TMS,isomer #15C[Si](C)(C)OCCNCCN(C1=CC=C(NCCN(CCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C3868.2Standard non polar33892256
Mitoxantrone,5TMS,isomer #15C[Si](C)(C)OCCNCCN(C1=CC=C(NCCN(CCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C4843.3Standard polar33892256
Mitoxantrone,5TMS,isomer #16C[Si](C)(C)OCCNCCNC1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O4023.8Semi standard non polar33892256
Mitoxantrone,5TMS,isomer #16C[Si](C)(C)OCCNCCNC1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O3817.9Standard non polar33892256
Mitoxantrone,5TMS,isomer #16C[Si](C)(C)OCCNCCNC1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O4851.3Standard polar33892256
Mitoxantrone,5TMS,isomer #17C[Si](C)(C)OCCN(CCN(C1=CC=C(N(CCNCCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C3981.4Semi standard non polar33892256
Mitoxantrone,5TMS,isomer #17C[Si](C)(C)OCCN(CCN(C1=CC=C(N(CCNCCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C3752.5Standard non polar33892256
Mitoxantrone,5TMS,isomer #17C[Si](C)(C)OCCN(CCN(C1=CC=C(N(CCNCCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C4833.8Standard polar33892256
Mitoxantrone,5TMS,isomer #18C[Si](C)(C)OCCN(CCN(C1=CC=C(NCCN(CCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C4179.6Semi standard non polar33892256
Mitoxantrone,5TMS,isomer #18C[Si](C)(C)OCCN(CCN(C1=CC=C(NCCN(CCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C4015.8Standard non polar33892256
Mitoxantrone,5TMS,isomer #18C[Si](C)(C)OCCN(CCN(C1=CC=C(NCCN(CCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C4978.2Standard polar33892256
Mitoxantrone,5TMS,isomer #19C[Si](C)(C)OCCN(CCNC1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O)[Si](C)(C)C4164.7Semi standard non polar33892256
Mitoxantrone,5TMS,isomer #19C[Si](C)(C)OCCN(CCNC1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O)[Si](C)(C)C4020.4Standard non polar33892256
Mitoxantrone,5TMS,isomer #19C[Si](C)(C)OCCN(CCNC1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O)[Si](C)(C)C4989.9Standard polar33892256
Mitoxantrone,5TMS,isomer #2C[Si](C)(C)OCCNCCNC1=CC=C(N(CCNCCO[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O3941.3Semi standard non polar33892256
Mitoxantrone,5TMS,isomer #2C[Si](C)(C)OCCNCCNC1=CC=C(N(CCNCCO[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O3744.7Standard non polar33892256
Mitoxantrone,5TMS,isomer #2C[Si](C)(C)OCCNCCNC1=CC=C(N(CCNCCO[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O4703.4Standard polar33892256
Mitoxantrone,5TMS,isomer #20C[Si](C)(C)OCCNCCN(C1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O)[Si](C)(C)C3916.4Semi standard non polar33892256
Mitoxantrone,5TMS,isomer #20C[Si](C)(C)OCCNCCN(C1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O)[Si](C)(C)C3781.9Standard non polar33892256
Mitoxantrone,5TMS,isomer #20C[Si](C)(C)OCCNCCN(C1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O)[Si](C)(C)C4818.7Standard polar33892256
Mitoxantrone,5TMS,isomer #21C[Si](C)(C)OCCN(CCN(C1=CC=C(N(CCNCCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C3981.1Semi standard non polar33892256
Mitoxantrone,5TMS,isomer #21C[Si](C)(C)OCCN(CCN(C1=CC=C(N(CCNCCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C3752.4Standard non polar33892256
Mitoxantrone,5TMS,isomer #21C[Si](C)(C)OCCN(CCN(C1=CC=C(N(CCNCCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C4833.8Standard polar33892256
Mitoxantrone,5TMS,isomer #22C[Si](C)(C)OCCN(CCN(C1=CC=C(NCCN(CCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C4180.9Semi standard non polar33892256
Mitoxantrone,5TMS,isomer #22C[Si](C)(C)OCCN(CCN(C1=CC=C(NCCN(CCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C4017.4Standard non polar33892256
Mitoxantrone,5TMS,isomer #22C[Si](C)(C)OCCN(CCN(C1=CC=C(NCCN(CCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C4980.5Standard polar33892256
Mitoxantrone,5TMS,isomer #23C[Si](C)(C)OCCN(CCNC1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C4161.8Semi standard non polar33892256
Mitoxantrone,5TMS,isomer #23C[Si](C)(C)OCCN(CCNC1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C4017.6Standard non polar33892256
Mitoxantrone,5TMS,isomer #23C[Si](C)(C)OCCN(CCNC1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C4987.6Standard polar33892256
Mitoxantrone,5TMS,isomer #24C[Si](C)(C)OCCNCCN(C1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C3916.7Semi standard non polar33892256
Mitoxantrone,5TMS,isomer #24C[Si](C)(C)OCCNCCN(C1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C3782.0Standard non polar33892256
Mitoxantrone,5TMS,isomer #24C[Si](C)(C)OCCNCCN(C1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C4818.7Standard polar33892256
Mitoxantrone,5TMS,isomer #25C[Si](C)(C)OCCN(CCN(C1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C4023.0Semi standard non polar33892256
Mitoxantrone,5TMS,isomer #25C[Si](C)(C)OCCN(CCN(C1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C3994.9Standard non polar33892256
Mitoxantrone,5TMS,isomer #25C[Si](C)(C)OCCN(CCN(C1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C4930.8Standard polar33892256
Mitoxantrone,5TMS,isomer #26C[Si](C)(C)OC1=CC=C(O[Si](C)(C)C)C2=C1C(=O)C1=C(N(CCNCCO)[Si](C)(C)C)C=CC(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)=C1C2=O3952.5Semi standard non polar33892256
Mitoxantrone,5TMS,isomer #26C[Si](C)(C)OC1=CC=C(O[Si](C)(C)C)C2=C1C(=O)C1=C(N(CCNCCO)[Si](C)(C)C)C=CC(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)=C1C2=O3669.0Standard non polar33892256
Mitoxantrone,5TMS,isomer #26C[Si](C)(C)OC1=CC=C(O[Si](C)(C)C)C2=C1C(=O)C1=C(N(CCNCCO)[Si](C)(C)C)C=CC(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)=C1C2=O4841.0Standard polar33892256
Mitoxantrone,5TMS,isomer #27C[Si](C)(C)OC1=CC=C(O[Si](C)(C)C)C2=C1C(=O)C1=C(NCCN(CCO)[Si](C)(C)C)C=CC(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)=C1C2=O4156.5Semi standard non polar33892256
Mitoxantrone,5TMS,isomer #27C[Si](C)(C)OC1=CC=C(O[Si](C)(C)C)C2=C1C(=O)C1=C(NCCN(CCO)[Si](C)(C)C)C=CC(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)=C1C2=O3955.0Standard non polar33892256
Mitoxantrone,5TMS,isomer #27C[Si](C)(C)OC1=CC=C(O[Si](C)(C)C)C2=C1C(=O)C1=C(NCCN(CCO)[Si](C)(C)C)C=CC(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)=C1C2=O4981.9Standard polar33892256
Mitoxantrone,5TMS,isomer #28C[Si](C)(C)OC1=CC=C(O)C2=C1C(=O)C1=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C=CC(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)=C1C2=O4057.2Semi standard non polar33892256
Mitoxantrone,5TMS,isomer #28C[Si](C)(C)OC1=CC=C(O)C2=C1C(=O)C1=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C=CC(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)=C1C2=O3883.7Standard non polar33892256
Mitoxantrone,5TMS,isomer #28C[Si](C)(C)OC1=CC=C(O)C2=C1C(=O)C1=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C=CC(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)=C1C2=O4957.6Standard polar33892256
Mitoxantrone,5TMS,isomer #3C[Si](C)(C)OCCN(CCNC1=CC=C(NCCN(CCO[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C4279.5Semi standard non polar33892256
Mitoxantrone,5TMS,isomer #3C[Si](C)(C)OCCN(CCNC1=CC=C(NCCN(CCO[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C4185.8Standard non polar33892256
Mitoxantrone,5TMS,isomer #3C[Si](C)(C)OCCN(CCNC1=CC=C(NCCN(CCO[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C5033.2Standard polar33892256
Mitoxantrone,5TMS,isomer #4C[Si](C)(C)OCCNCCN(C1=CC=C(NCCN(CCO[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O)[Si](C)(C)C4065.5Semi standard non polar33892256
Mitoxantrone,5TMS,isomer #4C[Si](C)(C)OCCNCCN(C1=CC=C(NCCN(CCO[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O)[Si](C)(C)C3920.9Standard non polar33892256
Mitoxantrone,5TMS,isomer #4C[Si](C)(C)OCCNCCN(C1=CC=C(NCCN(CCO[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O)[Si](C)(C)C4842.0Standard polar33892256
Mitoxantrone,5TMS,isomer #5C[Si](C)(C)OCCNCCNC1=CC=C(N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O4035.1Semi standard non polar33892256
Mitoxantrone,5TMS,isomer #5C[Si](C)(C)OCCNCCNC1=CC=C(N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O3879.2Standard non polar33892256
Mitoxantrone,5TMS,isomer #5C[Si](C)(C)OCCNCCNC1=CC=C(N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O4843.2Standard polar33892256
Mitoxantrone,5TMS,isomer #6C[Si](C)(C)OCCNCCN(C1=CC=C(NCCN(CCO[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C4067.6Semi standard non polar33892256
Mitoxantrone,5TMS,isomer #6C[Si](C)(C)OCCNCCN(C1=CC=C(NCCN(CCO[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C3927.8Standard non polar33892256
Mitoxantrone,5TMS,isomer #6C[Si](C)(C)OCCNCCN(C1=CC=C(NCCN(CCO[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C4844.4Standard polar33892256
Mitoxantrone,5TMS,isomer #7C[Si](C)(C)OCCNCCN(C1=CC=C(N(CCNCCO[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C3819.8Semi standard non polar33892256
Mitoxantrone,5TMS,isomer #7C[Si](C)(C)OCCNCCN(C1=CC=C(N(CCNCCO[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C3693.5Standard non polar33892256
Mitoxantrone,5TMS,isomer #7C[Si](C)(C)OCCNCCN(C1=CC=C(N(CCNCCO[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C4648.5Standard polar33892256
Mitoxantrone,5TMS,isomer #8C[Si](C)(C)OCCNCCNC1=CC=C(N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O4030.8Semi standard non polar33892256
Mitoxantrone,5TMS,isomer #8C[Si](C)(C)OCCNCCNC1=CC=C(N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O3871.8Standard non polar33892256
Mitoxantrone,5TMS,isomer #8C[Si](C)(C)OCCNCCNC1=CC=C(N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O4840.8Standard polar33892256
Mitoxantrone,5TMS,isomer #9C[Si](C)(C)OCCN(CCNC1=CC=C(N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O)[Si](C)(C)C4144.7Semi standard non polar33892256
Mitoxantrone,5TMS,isomer #9C[Si](C)(C)OCCN(CCNC1=CC=C(N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O)[Si](C)(C)C4071.1Standard non polar33892256
Mitoxantrone,5TMS,isomer #9C[Si](C)(C)OCCN(CCNC1=CC=C(N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O)[Si](C)(C)C4960.3Standard polar33892256
Mitoxantrone,6TMS,isomer #1C[Si](C)(C)OCCN(CCNC1=CC=C(NCCN(CCO[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C4237.2Semi standard non polar33892256
Mitoxantrone,6TMS,isomer #1C[Si](C)(C)OCCN(CCNC1=CC=C(NCCN(CCO[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C4098.7Standard non polar33892256
Mitoxantrone,6TMS,isomer #1C[Si](C)(C)OCCN(CCNC1=CC=C(NCCN(CCO[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C4757.8Standard polar33892256
Mitoxantrone,6TMS,isomer #10C[Si](C)(C)OCCN(CCN(C1=CC=C(N(CCNCCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C3996.3Semi standard non polar33892256
Mitoxantrone,6TMS,isomer #10C[Si](C)(C)OCCN(CCN(C1=CC=C(N(CCNCCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C3608.5Standard non polar33892256
Mitoxantrone,6TMS,isomer #10C[Si](C)(C)OCCN(CCN(C1=CC=C(N(CCNCCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C4571.2Standard polar33892256
Mitoxantrone,6TMS,isomer #11C[Si](C)(C)OCCN(CCN(C1=CC=C(NCCN(CCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C4184.4Semi standard non polar33892256
Mitoxantrone,6TMS,isomer #11C[Si](C)(C)OCCN(CCN(C1=CC=C(NCCN(CCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C3876.6Standard non polar33892256
Mitoxantrone,6TMS,isomer #11C[Si](C)(C)OCCN(CCN(C1=CC=C(NCCN(CCO)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C4712.6Standard polar33892256
Mitoxantrone,6TMS,isomer #12C[Si](C)(C)OCCN(CCNC1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C4160.7Semi standard non polar33892256
Mitoxantrone,6TMS,isomer #12C[Si](C)(C)OCCN(CCNC1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C3880.7Standard non polar33892256
Mitoxantrone,6TMS,isomer #12C[Si](C)(C)OCCN(CCNC1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C4719.7Standard polar33892256
Mitoxantrone,6TMS,isomer #13C[Si](C)(C)OCCNCCN(C1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C3921.2Semi standard non polar33892256
Mitoxantrone,6TMS,isomer #13C[Si](C)(C)OCCNCCN(C1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C3645.5Standard non polar33892256
Mitoxantrone,6TMS,isomer #13C[Si](C)(C)OCCNCCN(C1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C4548.3Standard polar33892256
Mitoxantrone,6TMS,isomer #14C[Si](C)(C)OCCN(CCN(C1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C4068.6Semi standard non polar33892256
Mitoxantrone,6TMS,isomer #14C[Si](C)(C)OCCN(CCN(C1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C3815.5Standard non polar33892256
Mitoxantrone,6TMS,isomer #14C[Si](C)(C)OCCN(CCN(C1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C4690.9Standard polar33892256
Mitoxantrone,6TMS,isomer #15C[Si](C)(C)OCCN(CCN(C1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C4068.6Semi standard non polar33892256
Mitoxantrone,6TMS,isomer #15C[Si](C)(C)OCCN(CCN(C1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C3815.5Standard non polar33892256
Mitoxantrone,6TMS,isomer #15C[Si](C)(C)OCCN(CCN(C1=CC=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C4690.9Standard polar33892256
Mitoxantrone,6TMS,isomer #16C[Si](C)(C)OC1=CC=C(O[Si](C)(C)C)C2=C1C(=O)C1=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C=CC(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)=C1C2=O4038.7Semi standard non polar33892256
Mitoxantrone,6TMS,isomer #16C[Si](C)(C)OC1=CC=C(O[Si](C)(C)C)C2=C1C(=O)C1=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C=CC(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)=C1C2=O3734.6Standard non polar33892256
Mitoxantrone,6TMS,isomer #16C[Si](C)(C)OC1=CC=C(O[Si](C)(C)C)C2=C1C(=O)C1=C(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)C=CC(N(CCN(CCO)[Si](C)(C)C)[Si](C)(C)C)=C1C2=O4705.8Standard polar33892256
Mitoxantrone,6TMS,isomer #2C[Si](C)(C)OCCNCCN(C1=CC=C(NCCN(CCO[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C4040.4Semi standard non polar33892256
Mitoxantrone,6TMS,isomer #2C[Si](C)(C)OCCNCCN(C1=CC=C(NCCN(CCO[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C3806.4Standard non polar33892256
Mitoxantrone,6TMS,isomer #2C[Si](C)(C)OCCNCCN(C1=CC=C(NCCN(CCO[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C4573.6Standard polar33892256
Mitoxantrone,6TMS,isomer #3C[Si](C)(C)OCCNCCNC1=CC=C(N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O4025.6Semi standard non polar33892256
Mitoxantrone,6TMS,isomer #3C[Si](C)(C)OCCNCCNC1=CC=C(N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O3752.2Standard non polar33892256
Mitoxantrone,6TMS,isomer #3C[Si](C)(C)OCCNCCNC1=CC=C(N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O4578.6Standard polar33892256
Mitoxantrone,6TMS,isomer #4C[Si](C)(C)OCCNCCN(C1=CC=C(N(CCNCCO[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C3842.4Semi standard non polar33892256
Mitoxantrone,6TMS,isomer #4C[Si](C)(C)OCCNCCN(C1=CC=C(N(CCNCCO[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C3575.4Standard non polar33892256
Mitoxantrone,6TMS,isomer #4C[Si](C)(C)OCCNCCN(C1=CC=C(N(CCNCCO[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C4395.2Standard polar33892256
Mitoxantrone,6TMS,isomer #5C[Si](C)(C)OCCN(CCNC1=CC=C(N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O)[Si](C)(C)C4178.8Semi standard non polar33892256
Mitoxantrone,6TMS,isomer #5C[Si](C)(C)OCCN(CCNC1=CC=C(N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O)[Si](C)(C)C3937.4Standard non polar33892256
Mitoxantrone,6TMS,isomer #5C[Si](C)(C)OCCN(CCNC1=CC=C(N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O)[Si](C)(C)C4706.7Standard polar33892256
Mitoxantrone,6TMS,isomer #6C[Si](C)(C)OCCN(CCNC1=CC=C(N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C4173.7Semi standard non polar33892256
Mitoxantrone,6TMS,isomer #6C[Si](C)(C)OCCN(CCNC1=CC=C(N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C3939.1Standard non polar33892256
Mitoxantrone,6TMS,isomer #6C[Si](C)(C)OCCN(CCNC1=CC=C(N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C4704.5Standard polar33892256
Mitoxantrone,6TMS,isomer #7C[Si](C)(C)OCCNCCN(C1=CC=C(N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O)[Si](C)(C)C3931.9Semi standard non polar33892256
Mitoxantrone,6TMS,isomer #7C[Si](C)(C)OCCNCCN(C1=CC=C(N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O)[Si](C)(C)C3717.9Standard non polar33892256
Mitoxantrone,6TMS,isomer #7C[Si](C)(C)OCCNCCN(C1=CC=C(N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC(O)=C1C2=O)[Si](C)(C)C4531.6Standard polar33892256
Mitoxantrone,6TMS,isomer #8C[Si](C)(C)OCCNCCN(C1=CC=C(N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C3931.7Semi standard non polar33892256
Mitoxantrone,6TMS,isomer #8C[Si](C)(C)OCCNCCN(C1=CC=C(N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C3718.0Standard non polar33892256
Mitoxantrone,6TMS,isomer #8C[Si](C)(C)OCCNCCN(C1=CC=C(N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)[Si](C)(C)C4531.6Standard polar33892256
Mitoxantrone,6TMS,isomer #9C[Si](C)(C)OCCN(CCN(C1=CC=C(N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C4049.4Semi standard non polar33892256
Mitoxantrone,6TMS,isomer #9C[Si](C)(C)OCCN(CCN(C1=CC=C(N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C3905.8Standard non polar33892256
Mitoxantrone,6TMS,isomer #9C[Si](C)(C)OCCN(CCN(C1=CC=C(N(CCN(CCO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O)[Si](C)(C)C)[Si](C)(C)C4646.6Standard polar33892256
Mitoxantrone,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCNCCNC1=CC=C(NCCNCCO)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O4445.6Semi standard non polar33892256
Mitoxantrone,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(O)C2=C1C(=O)C1=C(NCCNCCO)C=CC(NCCNCCO)=C1C2=O4534.8Semi standard non polar33892256
Mitoxantrone,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCO)CCNC1=CC=C(NCCNCCO)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O4604.2Semi standard non polar33892256
Mitoxantrone,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(CCNCCO)C1=CC=C(NCCNCCO)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O4442.2Semi standard non polar33892256
Mitoxantrone,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCNCCNC1=CC=C(NCCNCCO[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O4544.3Semi standard non polar33892256
Mitoxantrone,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC=C(O)C2=C1C(=O)C1=C(NCCN(CCO)[Si](C)(C)C(C)(C)C)C=CC(NCCNCCO)=C1C2=O4790.8Semi standard non polar33892256
Mitoxantrone,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1=CC=C(O)C2=C1C(=O)C1=C(NCCNCCO)C=CC(N(CCNCCO)[Si](C)(C)C(C)(C)C)=C1C2=O4610.4Semi standard non polar33892256
Mitoxantrone,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1=CC=C(O)C2=C1C(=O)C1=C(NCCNCCO)C=CC(NCCN(CCO)[Si](C)(C)C(C)(C)C)=C1C2=O4791.0Semi standard non polar33892256
Mitoxantrone,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)N(CCO)CCN(C1=CC=C(NCCNCCO)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O)[Si](C)(C)C(C)(C)C4603.0Semi standard non polar33892256
Mitoxantrone,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)N(CCO)CCNC1=CC=C(N(CCNCCO)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O4643.0Semi standard non polar33892256
Mitoxantrone,2TBDMS,isomer #15CC(C)(C)[Si](C)(C)N(CCO)CCNC1=CC=C(NCCN(CCO)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O4829.1Semi standard non polar33892256
Mitoxantrone,2TBDMS,isomer #16CC(C)(C)[Si](C)(C)N(CCNCCO)C1=CC=C(N(CCNCCO)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O4477.9Semi standard non polar33892256
Mitoxantrone,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCCNCCNC1=CC=C(NCCNCCO)C2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=CC(O)=C1C2=O4636.6Semi standard non polar33892256
Mitoxantrone,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCCNCCNC1=CC=C(NCCNCCO)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C1C2=O4636.6Semi standard non polar33892256
Mitoxantrone,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCCN(CCNC1=CC=C(NCCNCCO)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O)[Si](C)(C)C(C)(C)C4717.0Semi standard non polar33892256
Mitoxantrone,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCCNCCN(C1=CC=C(NCCNCCO)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O)[Si](C)(C)C(C)(C)C4527.3Semi standard non polar33892256
Mitoxantrone,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCCNCCNC1=CC=C(N(CCNCCO)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O4517.2Semi standard non polar33892256
Mitoxantrone,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OCCNCCNC1=CC=C(NCCN(CCO)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O4699.8Semi standard non polar33892256
Mitoxantrone,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=C(NCCNCCO)C=CC(NCCNCCO)=C1C2=O4660.8Semi standard non polar33892256
Mitoxantrone,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC=C(O)C2=C1C(=O)C1=C(N(CCNCCO)[Si](C)(C)C(C)(C)C)C=CC(NCCNCCO)=C1C2=O4613.4Semi standard non polar33892256
Mitoxantrone,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCNCCNC1=CC=C(NCCNCCO[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C1C2=O4731.5Semi standard non polar33892256
Mitoxantrone,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OCCNCCN(C1=CC=C(NCCNCCO)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C1C2=O)[Si](C)(C)C(C)(C)C4703.3Semi standard non polar33892256
Mitoxantrone,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OCCNCCNC1=CC=C(N(CCNCCO)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C1C2=O4699.5Semi standard non polar33892256
Mitoxantrone,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OCCNCCNC1=CC=C(NCCN(CCO)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C1C2=O4898.7Semi standard non polar33892256
Mitoxantrone,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OCCN(CCN(C1=CC=C(NCCNCCO)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4761.5Semi standard non polar33892256
Mitoxantrone,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)OCCN(CCNC1=CC=C(N(CCNCCO)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O)[Si](C)(C)C(C)(C)C4773.9Semi standard non polar33892256
Mitoxantrone,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)OCCN(CCNC1=CC=C(NCCN(CCO)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O)[Si](C)(C)C(C)(C)C4959.5Semi standard non polar33892256
Mitoxantrone,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)OCCNCCN(C1=CC=C(N(CCNCCO)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O)[Si](C)(C)C(C)(C)C4568.0Semi standard non polar33892256
Mitoxantrone,3TBDMS,isomer #17CC(C)(C)[Si](C)(C)OCCNCCN(C1=CC=C(NCCN(CCO)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O)[Si](C)(C)C(C)(C)C4749.5Semi standard non polar33892256
Mitoxantrone,3TBDMS,isomer #18CC(C)(C)[Si](C)(C)OCCNCCNC1=CC=C(N(CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O4721.6Semi standard non polar33892256
Mitoxantrone,3TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=C(NCCNCCO)C=CC(N(CCNCCO)[Si](C)(C)C(C)(C)C)=C1C2=O4734.5Semi standard non polar33892256
Mitoxantrone,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCCNCCNC1=CC=C(NCCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O4804.5Semi standard non polar33892256
Mitoxantrone,3TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=C(NCCNCCO)C=CC(NCCN(CCO)[Si](C)(C)C(C)(C)C)=C1C2=O4927.5Semi standard non polar33892256
Mitoxantrone,3TBDMS,isomer #21CC(C)(C)[Si](C)(C)OC1=CC=C(O)C2=C1C(=O)C1=C(N(CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC(NCCNCCO)=C1C2=O4813.3Semi standard non polar33892256
Mitoxantrone,3TBDMS,isomer #22CC(C)(C)[Si](C)(C)OC1=CC=C(O)C2=C1C(=O)C1=C(N(CCNCCO)[Si](C)(C)C(C)(C)C)C=CC(N(CCNCCO)[Si](C)(C)C(C)(C)C)=C1C2=O4667.0Semi standard non polar33892256
Mitoxantrone,3TBDMS,isomer #23CC(C)(C)[Si](C)(C)OC1=CC=C(O)C2=C1C(=O)C1=C(N(CCNCCO)[Si](C)(C)C(C)(C)C)C=CC(NCCN(CCO)[Si](C)(C)C(C)(C)C)=C1C2=O4842.6Semi standard non polar33892256
Mitoxantrone,3TBDMS,isomer #24CC(C)(C)[Si](C)(C)OC1=CC=C(O)C2=C1C(=O)C1=C(NCCN(CCO)[Si](C)(C)C(C)(C)C)C=CC(N(CCNCCO)[Si](C)(C)C(C)(C)C)=C1C2=O4844.7Semi standard non polar33892256
Mitoxantrone,3TBDMS,isomer #25CC(C)(C)[Si](C)(C)OC1=CC=C(O)C2=C1C(=O)C1=C(NCCN(CCO)[Si](C)(C)C(C)(C)C)C=CC(NCCN(CCO)[Si](C)(C)C(C)(C)C)=C1C2=O5033.1Semi standard non polar33892256
Mitoxantrone,3TBDMS,isomer #26CC(C)(C)[Si](C)(C)OC1=CC=C(O)C2=C1C(=O)C1=C(NCCNCCO)C=CC(N(CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1C2=O4813.0Semi standard non polar33892256
Mitoxantrone,3TBDMS,isomer #27CC(C)(C)[Si](C)(C)N(CCO)CCN(C1=CC=C(N(CCNCCO)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O)[Si](C)(C)C(C)(C)C4681.1Semi standard non polar33892256
Mitoxantrone,3TBDMS,isomer #28CC(C)(C)[Si](C)(C)N(CCO)CCNC1=CC=C(N(CCN(CCO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O4845.3Semi standard non polar33892256
Mitoxantrone,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCCNCCNC1=CC=C(N(CCNCCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O4602.8Semi standard non polar33892256
Mitoxantrone,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCCNCCNC1=CC=C(NCCNCCO)C2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C1C2=O4771.9Semi standard non polar33892256
Mitoxantrone,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCCN(CCNC1=CC=C(NCCNCCO)C2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=CC(O)=C1C2=O)[Si](C)(C)C(C)(C)C4920.0Semi standard non polar33892256
Mitoxantrone,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCCNCCN(C1=CC=C(NCCNCCO)C2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=CC(O)=C1C2=O)[Si](C)(C)C(C)(C)C4709.7Semi standard non polar33892256
Mitoxantrone,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OCCNCCNC1=CC=C(N(CCNCCO)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=CC(O)=C1C2=O4693.0Semi standard non polar33892256
Mitoxantrone,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OCCNCCNC1=CC=C(NCCN(CCO)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=CC(O)=C1C2=O4898.1Semi standard non polar33892256
Mitoxantrone,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OCCN(CCNC1=CC=C(NCCNCCO)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C1C2=O)[Si](C)(C)C(C)(C)C4918.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Mitoxantrone GC-MS (Non-derivatized) - 70eV, Positivesplash10-03k9-4008900000-031c3e5b5c6fbec57bdc2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mitoxantrone GC-MS (3 TMS) - 70eV, Positivesplash10-052b-3100094000-753b733851babd16586e2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mitoxantrone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Mitoxantrone LC-ESI-qTof , Positive-QTOFsplash10-0a4j-0394000000-5f26812f41567533fe712017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Mitoxantrone , positive-QTOFsplash10-0002-0012900000-147e3b4eed2bd9c29e512017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Mitoxantrone , positive-QTOFsplash10-0a4j-0394000000-5f26812f41567533fe712017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mitoxantrone 10V, Positive-QTOFsplash10-0002-3003900000-9c369ecea59cd969c2302016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mitoxantrone 20V, Positive-QTOFsplash10-000i-9004200000-d4db7c5244eae35ee9572016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mitoxantrone 40V, Positive-QTOFsplash10-000m-9023000000-a3182f5d9afc8da8c7bc2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mitoxantrone 10V, Negative-QTOFsplash10-0006-1001900000-a08d98fc5346d9d024092016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mitoxantrone 20V, Negative-QTOFsplash10-002f-4015900000-de9bc44a9432611d1ba22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mitoxantrone 40V, Negative-QTOFsplash10-03dl-9214200000-bbad802d490cbc39d94d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mitoxantrone 10V, Positive-QTOFsplash10-0002-0000900000-9872ce7cd43051fb49992021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mitoxantrone 20V, Positive-QTOFsplash10-000t-0007900000-f6154c5a82d91a893f262021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mitoxantrone 40V, Positive-QTOFsplash10-00dr-7019000000-8870a13752c5782dc6ad2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mitoxantrone 10V, Negative-QTOFsplash10-0006-0000900000-1d51c2d6aecce92b7f202021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mitoxantrone 20V, Negative-QTOFsplash10-0006-0004900000-386f03ecb86d1b84ef6d2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mitoxantrone 40V, Negative-QTOFsplash10-00rb-0049000000-4e3c4122979a10d299c22021-10-11Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01204 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01204 details
Abnormal Concentrations
Not Available
Predicted Concentrations
BiospecimenValueOriginal ageOriginal sexOriginal conditionComments
Blood0.000 uMAdult (>18 years old)BothNormalPredicted based on drug qualities
Blood0.000 umol/mmol creatinineAdult (>18 years old)BothNormalPredicted based on drug qualities
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB01204
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4067
KEGG Compound IDC11195
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMitoxantrone
METLIN IDNot Available
PubChem Compound4212
PDB IDMIX
ChEBI ID50729
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Fox EJ: Management of worsening multiple sclerosis with mitoxantrone: a review. Clin Ther. 2006 Apr;28(4):461-74. [PubMed:16750460 ]

Enzymes

Enzyme Details
1. Cytochrome P450 3A4
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:
CYP3A4
Uniprot ID:
P08684
Molecular weight:
57255.585
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
2. Cytochrome P450 2E1
General function:
Involved in monooxygenase activity
Specific function:
Metabolizes several precarcinogens, drugs, and solvents to reactive metabolites. Inactivates a number of drugs and xenobiotics and also bioactivates many xenobiotic substrates to their hepatotoxic or carcinogenic forms.
Gene Name:
CYP2E1
Uniprot ID:
P05181
Molecular weight:
56848.42
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
3. Cytochrome P450 1B1
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Participates in the metabolism of an as-yet-unknown biologically active molecule that is a participant in eye development.
Gene Name:
CYP1B1
Uniprot ID:
Q16678
Molecular weight:
60845.33
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
4. DNA topoisomerase 2-alpha
General function:
Involved in sequence-specific DNA binding transcription factor activity
Specific function:
Control of topological states of DNA by transient breakage and subsequent rejoining of DNA strands. Topoisomerase II makes double-strand breaks
Gene Name:
TOP2A
Uniprot ID:
P11388
Molecular weight:
174383.9
References
  1. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
  2. Takeda K, Shinohara K, Kameda N, Ariyoshi K: A case of therapy-related acute myeloblastic leukemia with t(16;21)(q24;q22) after chemotherapy with DNA-topoisomerase II inhibitors, etoposide and mitoxantrone, and the alkylating agent, cyclophosphamide. Int J Hematol. 1998 Feb;67(2):179-86. [PubMed:9631585 ]
  3. McPherson JP, Deffie AM, Jones NR, Brown GA, Deuchars KL, Goldenberg GJ: Selective sensitization of adriamycin-resistant P388 murine leukemia cells to antineoplastic agents following transfection with human DNA topoisomerase II alpha. Anticancer Res. 1997 Nov-Dec;17(6D):4243-52. [PubMed:9494516 ]
  4. Wang H, Mao Y, Zhou N, Hu T, Hsieh TS, Liu LF: Atp-bound topoisomerase ii as a target for antitumor drugs. J Biol Chem. 2001 May 11;276(19):15990-5. Epub 2001 Feb 23. [PubMed:11278845 ]
  5. Satherley K, de Souza L, Neale MH, Alexander RA, Myatt N, Foss AJ, Hungerford JL, Hickson ID, Cree IA: Relationship between expression of topoisomerase II isoforms and chemosensitivity in choroidal melanoma. J Pathol. 2000 Oct;192(2):174-81. [PubMed:11004693 ]
  6. Mao Y, Yu C, Hsieh TS, Nitiss JL, Liu AA, Wang H, Liu LF: Mutations of human topoisomerase II alpha affecting multidrug resistance and sensitivity. Biochemistry. 1999 Aug 17;38(33):10793-800. [PubMed:10451375 ]
  7. Ko MW, Tamhankar MA, Volpe NJ, Porter D, McGrath C, Galetta SL: Acute promyelocytic leukemic involvement of the optic nerves following mitoxantrone treatment for multiple sclerosis. J Neurol Sci. 2008 Oct 15;273(1-2):144-7. doi: 10.1016/j.jns.2008.06.028. Epub 2008 Aug 6. [PubMed:18687447 ]

Transporters

Enzyme Details
1. Multidrug resistance-associated protein 1
General function:
Involved in ATP binding
Specific function:
Mediates export of organic anions and drugs from the cytoplasm. Mediates ATP-dependent transport of glutathione and glutathione conjugates, leukotriene C4, estradiol-17-beta-o- glucuronide, methotrexate, antiviral drugs and other xenobiotics. Confers resistance to anticancer drugs. Hydrolyzes ATP with low efficiency
Gene Name:
ABCC1
Uniprot ID:
P33527
Molecular weight:
171589.5
References
  1. Morrow CS, Peklak-Scott C, Bishwokarma B, Kute TE, Smitherman PK, Townsend AJ: Multidrug resistance protein 1 (MRP1, ABCC1) mediates resistance to mitoxantrone via glutathione-dependent drug efflux. Mol Pharmacol. 2006 Apr;69(4):1499-505. Epub 2006 Jan 24. [PubMed:16434618 ]
  2. Diah SK, Smitherman PK, Aldridge J, Volk EL, Schneider E, Townsend AJ, Morrow CS: Resistance to mitoxantrone in multidrug-resistant MCF7 breast cancer cells: evaluation of mitoxantrone transport and the role of multidrug resistance protein family proteins. Cancer Res. 2001 Jul 15;61(14):5461-7. [PubMed:11454692 ]
Enzyme Details
2. Multidrug resistance protein 1
General function:
Involved in ATP binding
Specific function:
Energy-dependent efflux pump responsible for decreased drug accumulation in multidrug-resistant cells
Gene Name:
ABCB1
Uniprot ID:
P08183
Molecular weight:
141477.3
References
  1. Schrenk D, Michalke A, Gant TW, Brown PC, Silverman JA, Thorgeirsson SS: Multidrug resistance gene expression in rodents and rodent hepatocytes treated with mitoxantrone. Biochem Pharmacol. 1996 Nov 8;52(9):1453-60. [PubMed:8937457 ]
  2. Polli JW, Wring SA, Humphreys JE, Huang L, Morgan JB, Webster LO, Serabjit-Singh CS: Rational use of in vitro P-glycoprotein assays in drug discovery. J Pharmacol Exp Ther. 2001 Nov;299(2):620-8. [PubMed:11602674 ]
  3. Taipalensuu J, Tavelin S, Lazorova L, Svensson AC, Artursson P: Exploring the quantitative relationship between the level of MDR1 transcript, protein and function using digoxin as a marker of MDR1-dependent drug efflux activity. Eur J Pharm Sci. 2004 Jan;21(1):69-75. [PubMed:14706813 ]
  4. Noguchi K, Kawahara H, Kaji A, Katayama K, Mitsuhashi J, Sugimoto Y: Substrate-dependent bidirectional modulation of P-glycoprotein-mediated drug resistance by erlotinib. Cancer Sci. 2009 Sep;100(9):1701-7. doi: 10.1111/j.1349-7006.2009.01213.x. Epub 2009 May 12. [PubMed:19493273 ]
Enzyme Details
3. ATP-binding cassette sub-family G member 2
General function:
Involved in ATP binding
Specific function:
Xenobiotic transporter that may play an important role in the exclusion of xenobiotics from the brain. May be involved in brain-to-blood efflux. Appears to play a major role in the multidrug resistance phenotype of several cancer cell lines. When overexpressed, the transfected cells become resistant to mitoxantrone, daunorubicin and doxorubicin, display diminished intracellular accumulation of daunorubicin, and manifest an ATP- dependent increase in the efflux of rhodamine 123
Gene Name:
ABCG2
Uniprot ID:
Q9UNQ0
Molecular weight:
72313.5
References
  1. Volk EL, Schneider E: Wild-type breast cancer resistance protein (BCRP/ABCG2) is a methotrexate polyglutamate transporter. Cancer Res. 2003 Sep 1;63(17):5538-43. [PubMed:14500392 ]
  2. Elahian F, Kalalinia F, Behravan J: Evaluation of indomethacin and dexamethasone effects on BCRP-mediated drug resistance in MCF-7 parental and resistant cell lines. Drug Chem Toxicol. 2010 Apr;33(2):113-9. doi: 10.3109/01480540903390000. [PubMed:20307139 ]
  3. Morrow CS, Peklak-Scott C, Bishwokarma B, Kute TE, Smitherman PK, Townsend AJ: Multidrug resistance protein 1 (MRP1, ABCC1) mediates resistance to mitoxantrone via glutathione-dependent drug efflux. Mol Pharmacol. 2006 Apr;69(4):1499-505. Epub 2006 Jan 24. [PubMed:16434618 ]
  4. Litman T, Brangi M, Hudson E, Fetsch P, Abati A, Ross DD, Miyake K, Resau JH, Bates SE: The multidrug-resistant phenotype associated with overexpression of the new ABC half-transporter, MXR (ABCG2). J Cell Sci. 2000 Jun;113 ( Pt 11):2011-21. [PubMed:10806112 ]
  5. Wang X, Furukawa T, Nitanda T, Okamoto M, Sugimoto Y, Akiyama S, Baba M: Breast cancer resistance protein (BCRP/ABCG2) induces cellular resistance to HIV-1 nucleoside reverse transcriptase inhibitors. Mol Pharmacol. 2003 Jan;63(1):65-72. [PubMed:12488537 ]
  6. Sugimoto Y, Tsukahara S, Imai Y, Sugimoto Y, Ueda K, Tsuruo T: Reversal of breast cancer resistance protein-mediated drug resistance by estrogen antagonists and agonists. Mol Cancer Ther. 2003 Jan;2(1):105-12. [PubMed:12533678 ]
  7. Maliepaard M, van Gastelen MA, de Jong LA, Pluim D, van Waardenburg RC, Ruevekamp-Helmers MC, Floot BG, Schellens JH: Overexpression of the BCRP/MXR/ABCP gene in a topotecan-selected ovarian tumor cell line. Cancer Res. 1999 Sep 15;59(18):4559-63. [PubMed:10493507 ]
  8. Ozvegy C, Litman T, Szakacs G, Nagy Z, Bates S, Varadi A, Sarkadi B: Functional characterization of the human multidrug transporter, ABCG2, expressed in insect cells. Biochem Biophys Res Commun. 2001 Jul 6;285(1):111-7. [PubMed:11437380 ]
  9. Imai Y, Asada S, Tsukahara S, Ishikawa E, Tsuruo T, Sugimoto Y: Breast cancer resistance protein exports sulfated estrogens but not free estrogens. Mol Pharmacol. 2003 Sep;64(3):610-8. [PubMed:12920197 ]
  10. Miwa M, Tsukahara S, Ishikawa E, Asada S, Imai Y, Sugimoto Y: Single amino acid substitutions in the transmembrane domains of breast cancer resistance protein (BCRP) alter cross resistance patterns in transfectants. Int J Cancer. 2003 Dec 10;107(5):757-63. [PubMed:14566825 ]
  11. Nakanishi T, Doyle LA, Hassel B, Wei Y, Bauer KS, Wu S, Pumplin DW, Fang HB, Ross DD: Functional characterization of human breast cancer resistance protein (BCRP, ABCG2) expressed in the oocytes of Xenopus laevis. Mol Pharmacol. 2003 Dec;64(6):1452-62. [PubMed:14645676 ]
  12. Allen JD, Van Dort SC, Buitelaar M, van Tellingen O, Schinkel AH: Mouse breast cancer resistance protein (Bcrp1/Abcg2) mediates etoposide resistance and transport, but etoposide oral availability is limited primarily by P-glycoprotein. Cancer Res. 2003 Mar 15;63(6):1339-44. [PubMed:12649196 ]
  13. Allen JD, Brinkhuis RF, Wijnholds J, Schinkel AH: The mouse Bcrp1/Mxr/Abcp gene: amplification and overexpression in cell lines selected for resistance to topotecan, mitoxantrone, or doxorubicin. Cancer Res. 1999 Sep 1;59(17):4237-41. [PubMed:10485464 ]
  14. An Y, Ongkeko WM: ABCG2: the key to chemoresistance in cancer stem cells? Expert Opin Drug Metab Toxicol. 2009 Dec;5(12):1529-42. doi: 10.1517/17425250903228834. [PubMed:19708828 ]
  15. Paturi DK, Kwatra D, Ananthula HK, Pal D, Mitra AK: Identification and functional characterization of breast cancer resistance protein in human bronchial epithelial cells (Calu-3). Int J Pharm. 2010 Jan 15;384(1-2):32-8. doi: 10.1016/j.ijpharm.2009.09.037. Epub 2009 Sep 25. [PubMed:19782742 ]
  16. Ma Y, Wink M: The beta-carboline alkaloid harmine inhibits BCRP and can reverse resistance to the anticancer drugs mitoxantrone and camptothecin in breast cancer cells. Phytother Res. 2010 Jan;24(1):146-9. doi: 10.1002/ptr.2860. [PubMed:19548284 ]
  17. Mahringer A, Delzer J, Fricker G: A fluorescence-based in vitro assay for drug interactions with breast cancer resistance protein (BCRP, ABCG2). Eur J Pharm Biopharm. 2009 Aug;72(3):605-13. doi: 10.1016/j.ejpb.2009.01.010. [PubMed:19572416 ]
  18. Nicolle E, Boccard J, Guilet D, Dijoux-Franca MG, Zelefac F, Macalou S, Grosselin J, Schmidt J, Carrupt PA, Di Pietro A, Boumendjel A: Breast cancer resistance protein (BCRP/ABCG2): new inhibitors and QSAR studies by a 3D linear solvation energy approach. Eur J Pharm Sci. 2009 Aug 12;38(1):39-46. doi: 10.1016/j.ejps.2009.05.012. Epub 2009 Jun 6. [PubMed:19501160 ]
  19. Jani M, Szabo P, Kis E, Molnar E, Glavinas H, Krajcsi P: Kinetic characterization of sulfasalazine transport by human ATP-binding cassette G2. Biol Pharm Bull. 2009 Mar;32(3):497-9. [PubMed:19252303 ]
  20. Karla PK, Earla R, Boddu SH, Johnston TP, Pal D, Mitra A: Molecular expression and functional evidence of a drug efflux pump (BCRP) in human corneal epithelial cells. Curr Eye Res. 2009 Jan;34(1):1-9. doi: 10.1080/02713680802518251. [PubMed:19172464 ]
  21. Tiwari AK, Sodani K, Wang SR, Kuang YH, Ashby CR Jr, Chen X, Chen ZS: Nilotinib (AMN107, Tasigna) reverses multidrug resistance by inhibiting the activity of the ABCB1/Pgp and ABCG2/BCRP/MXR transporters. Biochem Pharmacol. 2009 Jul 15;78(2):153-61. doi: 10.1016/j.bcp.2009.04.002. Epub 2009 Apr 11. [PubMed:19427995 ]
  22. Noguchi K, Kawahara H, Kaji A, Katayama K, Mitsuhashi J, Sugimoto Y: Substrate-dependent bidirectional modulation of P-glycoprotein-mediated drug resistance by erlotinib. Cancer Sci. 2009 Sep;100(9):1701-7. doi: 10.1111/j.1349-7006.2009.01213.x. Epub 2009 May 12. [PubMed:19493273 ]
  23. Shi Z, Parmar S, Peng XX, Shen T, Robey RW, Bates SE, Fu LW, Shao Y, Chen YM, Zang F, Chen ZS: The epidermal growth factor tyrosine kinase inhibitor AG1478 and erlotinib reverse ABCG2-mediated drug resistance. Oncol Rep. 2009 Feb;21(2):483-9. [PubMed:19148526 ]
  24. Ross DD, Yang W, Abruzzo LV, Dalton WS, Schneider E, Lage H, Dietel M, Greenberger L, Cole SP, Doyle LA: Atypical multidrug resistance: breast cancer resistance protein messenger RNA expression in mitoxantrone-selected cell lines. J Natl Cancer Inst. 1999 Mar 3;91(5):429-33. [PubMed:10070941 ]
  25. Brangi M, Litman T, Ciotti M, Nishiyama K, Kohlhagen G, Takimoto C, Robey R, Pommier Y, Fojo T, Bates SE: Camptothecin resistance: role of the ATP-binding cassette (ABC), mitoxantrone-resistance half-transporter (MXR), and potential for glucuronidation in MXR-expressing cells. Cancer Res. 1999 Dec 1;59(23):5938-46. [PubMed:10606239 ]
  26. Rocchi E, Khodjakov A, Volk EL, Yang CH, Litman T, Bates SE, Schneider E: The product of the ABC half-transporter gene ABCG2 (BCRP/MXR/ABCP) is expressed in the plasma membrane. Biochem Biophys Res Commun. 2000 Apr 29;271(1):42-6. [PubMed:10777678 ]
  27. Jonker JW, Smit JW, Brinkhuis RF, Maliepaard M, Beijnen JH, Schellens JH, Schinkel AH: Role of breast cancer resistance protein in the bioavailability and fetal penetration of topotecan. J Natl Cancer Inst. 2000 Oct 18;92(20):1651-6. [PubMed:11036110 ]