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Showing metabocard for Deslanoside (HMDB0015211)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
enzymes (1) Show 1 protein
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:51 UTC
Update Date2022-03-07 02:51:54 UTC
HMDB IDHMDB0015211
Secondary Accession Numbers
  • HMDB15211
Metabolite Identification
Common NameDeslanoside
DescriptionDeslanoside is only found in individuals that have used or taken this drug. It is a cardiotonic glycoside from the leaves of Digitalis lanata. [PubChem]Deslanoside inhibits the Na-K-ATPase membrane pump, resulting in an increase in intracellular sodium and calcium concentrations. Increased intracellular concentrations of calcium may promote activation of contractile proteins (e.g., actin, myosin). Deslanoside also acts on the electrical activity of the heart, increasing the slope of phase 4 depolarization, shortening the action potential duration, and decreasing the maximal diastolic potential.
Structure
Data?1582753271
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0015211 (Deslanoside)

 
  Mrv0541 02231215132D          

 66 74  0  0  1  0            999 V2000
   11.7501  -10.4231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0015211 (Deslanoside)

HMDB0015211
     RDKit          3D
Deslanoside
140148  0  0  0  0  0  0  0  0999 V2000
   -4.7266    4.7988    0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3063    3.0406    1.4826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1120    1.6268    1.4355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7657    1.4124    1.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2068    1.8437   -0.3297 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0015211 (Deslanoside)

 
  Mrv0541 02231215132D          

 66 74  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0015211

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1

> <INCHI_IDENTIFIER>
InChI=1S/C47H74O19/c1-20-41(64-36-16-30(50)42(21(2)60-36)65-37-17-31(51)43(22(3)61-37)66-44-40(56)39(55)38(54)32(18-48)63-44)29(49)15-35(59-20)62-25-8-10-45(4)24(13-25)6-7-27-28(45)14-33(52)46(5)26(9-11-47(27,46)57)23-12-34(53)58-19-23/h12,20-22,24-33,35-44,48-52,54-57H,6-11,13-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27-,28+,29+,30+,31+,32-,33-,35+,36+,37+,38-,39+,40-,41-,42-,43-,44+,45+,46+,47+/m1/s1

> <INCHI_KEY>
OBATZBGFDSVCJD-LALPQLPRSA-N

> <FORMULA>
C47H74O19

> <MOLECULAR_WEIGHT>
943.0791

> <EXACT_MASS>
942.482430186

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
100.64819038811822

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1S,2S,5S,7R,10R,11S,14R,15S,16R)-11,16-dihydroxy-5-{[(2R,4S,5S,6R)-4-hydroxy-5-{[(2S,4S,5S,6R)-4-hydroxy-5-{[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
0.5958450263333354

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.183381612717266

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.15111243257494

> <JCHEM_PKA_STRONGEST_BASIC>
-3.198899389971059

> <JCHEM_POLAR_SURFACE_AREA>
282.21

> <JCHEM_REFRACTIVITY>
225.64610000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
deslanoside

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0015211 (Deslanoside)

HMDB0015211
     RDKit          3D
Deslanoside
140148  0  0  0  0  0  0  0  0999 V2000
   -4.7266    4.7988    0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5971    3.3018    0.9582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3063    3.0406    1.4826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1120    1.6268    1.4355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7657    1.4124    1.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2167    0.9205    0.3110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2068    1.8437   -0.3297 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4014    2.7107    0.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8946    0.9605   -0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5102    0.2052    0.2435 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6606   -0.3482   -0.2327 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8673    0.0757    0.3143 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6004   -0.9569    1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8589   -1.4974    0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5789   -0.6117   -0.4253 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2037   -1.0856   -1.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1076   -0.7141   -0.2905 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7469   -1.0284   -1.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1405   -0.5620   -1.7704 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2012    0.5928   -2.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8850   -0.3006   -0.4974 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1430    0.4466   -0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3230   -1.5982    0.1786 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7847   -1.8780   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7758   -1.9582    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0282   -2.2404    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1796   -2.3854    0.6176 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7379   -2.3232   -1.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3607   -2.2077   -1.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9860   -1.4803    1.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109   -0.0768    1.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1400    0.4775    0.5137 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5615    1.8429    0.5850 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6934    0.5409    0.2332 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8802    1.0042    1.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5922    1.5499    0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1333    0.8286   -0.3534 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6748    0.8919   -0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6403   -0.5660    0.8755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590   -0.4467    0.5591 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0920   -1.3638   -0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8884    1.0863    2.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8874    2.1194    3.1298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8042    1.4022    3.9004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5913    2.7339    1.9381 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4221    1.7845    1.4052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7570    2.0452    1.4068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2115    2.1487   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5061    0.7589   -0.5934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9519    0.9078   -1.9056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6508    0.1645    0.2056 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.8432    0.2372   -0.5218 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4357   -0.9766   -0.7512 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.3321   -1.2392   -2.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5912   -2.5922   -2.3720 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.4363   -2.8633   -3.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6727   -4.2029   -4.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9808   -2.9765   -1.9496 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.9864   -4.3861   -1.8407 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3902   -2.4350   -0.6195 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.7958   -2.3854   -0.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9139   -1.0139   -0.4718 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.2735   -0.4667    0.7524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7862    0.9499    1.4792 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6259    0.1342    2.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5240    1.0773    2.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3049    5.0820   -0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2020    5.2149    1.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7496    5.3070    0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6100    2.8232   -0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6258    1.3340    0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660    0.8160   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544    2.3595   -1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0071    2.6822    1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6892    1.5883   -1.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4178    0.3230   -1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8516    0.9958    0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    0.8287    1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7845   -0.6517    2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8764   -1.8177    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6647   -2.5250    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5626   -1.7328    1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1738   -0.2533   -2.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1121   -1.3978   -1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7173   -1.9878   -2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2878   -1.5797    0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6947   -2.1392   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1615   -0.5848   -2.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7116   -1.3436   -2.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    0.4890   -3.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0540    1.4842   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2058    0.6508   -1.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0015211 (Deslanoside)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      21.934 -19.456   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.940 -17.911   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.607 -17.134   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.268 -17.900   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.261 -19.445   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      20.594 -20.222   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      20.613 -15.597   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      17.933 -17.122   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      17.917 -20.214   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.283 -17.911   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      25.971 -17.139   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      24.583 -17.911   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.583 -19.454   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.894 -20.225   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.283 -19.454   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      41.786 -17.216   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      40.475 -17.988   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      41.786 -15.674   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      39.163 -17.216   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      40.475 -19.454   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      40.475 -14.979   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      41.709 -14.362   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      37.852 -17.911   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      39.163 -15.674   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      39.163 -20.225   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      37.852 -19.454   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      36.540 -17.216   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      37.852 -16.522   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      36.540 -20.225   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      35.229 -17.911   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      35.229 -19.454   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      40.475 -13.436   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      43.175 -17.680   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      44.100 -16.522   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      43.252 -15.288   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      43.715 -13.822   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      45.181 -13.359   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      45.181 -11.816   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      43.715 -11.276   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      42.789 -12.588   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      46.415 -10.891   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      33.917 -20.225   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      32.606 -19.454   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      32.606 -17.911   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      31.217 -17.139   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      29.906 -17.911   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      29.906 -19.454   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      31.217 -20.225   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      31.217 -15.597   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      28.594 -17.139   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      28.594 -20.225   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      23.253 -17.128   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      23.243 -20.220   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      25.875 -21.768   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      17.933 -15.580   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      19.273 -14.806   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      19.273 -13.263   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      17.937 -12.492   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      16.597 -13.265   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      16.597 -14.808   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      15.241 -12.481   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      20.591 -12.502   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      15.225 -15.600   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      17.937 -10.968   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      21.916 -13.267   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      41.786 -18.759   0.000  0.00  0.00           O+0
CONECT    1    2    6   53                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    1                                                       
CONECT    7    3                                                            
CONECT    8    4   55                                                       
CONECT    9    5                                                            
CONECT   10   11   15   50                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   52                                                  
CONECT   13   12   14   53                                                  
CONECT   14   13   15   54                                                  
CONECT   15   14   10                                                       
CONECT   16   17   18   33   66                                             
CONECT   17   16   19   20                                                  
CONECT   18   16   21   22   35                                             
CONECT   19   17   23   24                                                  
CONECT   20   17   25                                                       
CONECT   21   18   24   32                                                  
CONECT   22   18                                                            
CONECT   23   19   26   27   28                                             
CONECT   24   19   21                                                       
CONECT   25   20   26                                                       
CONECT   26   23   29   25                                                  
CONECT   27   23   30                                                       
CONECT   28   23                                                            
CONECT   29   26   31                                                       
CONECT   30   27   31                                                       
CONECT   31   29   30   42                                                  
CONECT   32   21                                                            
CONECT   33   16   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   18   36                                                  
CONECT   36   35   37   40                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39   36                                                       
CONECT   41   38                                                            
CONECT   42   43   31                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   49                                                  
CONECT   46   45   47   50                                                  
CONECT   47   46   48   51                                                  
CONECT   48   47   43                                                       
CONECT   49   45                                                            
CONECT   50   46   10                                                       
CONECT   51   47                                                            
CONECT   52   12                                                            
CONECT   53   13    1                                                       
CONECT   54   14                                                            
CONECT   55    8   56   60                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   62                                                  
CONECT   58   57   59   64                                                  
CONECT   59   58   60   61                                                  
CONECT   60   59   55   63                                                  
CONECT   61   59                                                            
CONECT   62   57   65                                                       
CONECT   63   60                                                            
CONECT   64   58                                                            
CONECT   65   62                                                            
CONECT   66   16                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  148    0
END
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3D PDB for HMDB0015211 (Deslanoside)

COMPND    HMDB0015211
HETATM    1  C1  UNL     1      -4.727   4.799   0.826  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.597   3.302   0.958  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.306   3.041   1.483  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.112   1.627   1.435  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.766   1.412   1.454  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.217   0.921   0.311  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.207   1.844  -0.330  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.401   2.711   0.553  1.00  0.00           O  
HETATM    9  C6  UNL     1       0.895   0.961  -0.903  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.510   0.205   0.244  1.00  0.00           C  
HETATM   11  O4  UNL     1       2.661  -0.348  -0.233  1.00  0.00           O  
HETATM   12  C8  UNL     1       3.867   0.076   0.314  1.00  0.00           C  
HETATM   13  C9  UNL     1       4.600  -0.957   1.095  1.00  0.00           C  
HETATM   14  C10 UNL     1       5.859  -1.497   0.537  1.00  0.00           C  
HETATM   15  C11 UNL     1       6.579  -0.612  -0.425  1.00  0.00           C  
HETATM   16  C12 UNL     1       6.204  -1.086  -1.817  1.00  0.00           C  
HETATM   17  C13 UNL     1       8.108  -0.714  -0.290  1.00  0.00           C  
HETATM   18  C14 UNL     1       8.747  -1.028  -1.613  1.00  0.00           C  
HETATM   19  C15 UNL     1      10.140  -0.562  -1.770  1.00  0.00           C  
HETATM   20  O5  UNL     1      10.201   0.593  -2.578  1.00  0.00           O  
HETATM   21  C16 UNL     1      10.885  -0.301  -0.497  1.00  0.00           C  
HETATM   22  C17 UNL     1      12.143   0.447  -0.878  1.00  0.00           C  
HETATM   23  C18 UNL     1      11.323  -1.598   0.179  1.00  0.00           C  
HETATM   24  C19 UNL     1      12.785  -1.878  -0.086  1.00  0.00           C  
HETATM   25  C20 UNL     1      13.776  -1.958   0.780  1.00  0.00           C  
HETATM   26  C21 UNL     1      15.028  -2.240   0.095  1.00  0.00           C  
HETATM   27  O6  UNL     1      16.180  -2.385   0.618  1.00  0.00           O  
HETATM   28  O7  UNL     1      14.738  -2.323  -1.240  1.00  0.00           O  
HETATM   29  C22 UNL     1      13.361  -2.208  -1.420  1.00  0.00           C  
HETATM   30  C23 UNL     1      10.986  -1.480   1.624  1.00  0.00           C  
HETATM   31  C24 UNL     1      10.511  -0.077   1.874  1.00  0.00           C  
HETATM   32  C25 UNL     1      10.140   0.478   0.514  1.00  0.00           C  
HETATM   33  O8  UNL     1      10.561   1.843   0.585  1.00  0.00           O  
HETATM   34  C26 UNL     1       8.693   0.541   0.233  1.00  0.00           C  
HETATM   35  C27 UNL     1       7.880   1.004   1.428  1.00  0.00           C  
HETATM   36  C28 UNL     1       6.592   1.550   0.859  1.00  0.00           C  
HETATM   37  C29 UNL     1       6.133   0.829  -0.353  1.00  0.00           C  
HETATM   38  C30 UNL     1       4.675   0.892  -0.636  1.00  0.00           C  
HETATM   39  O9  UNL     1       0.640  -0.566   0.876  1.00  0.00           O  
HETATM   40  C31 UNL     1      -0.659  -0.447   0.559  1.00  0.00           C  
HETATM   41  C32 UNL     1      -1.092  -1.364  -0.577  1.00  0.00           C  
HETATM   42  C33 UNL     1      -3.888   1.086   2.603  1.00  0.00           C  
HETATM   43  C34 UNL     1      -4.887   2.119   3.130  1.00  0.00           C  
HETATM   44  O10 UNL     1      -5.804   1.402   3.900  1.00  0.00           O  
HETATM   45  C35 UNL     1      -5.591   2.734   1.938  1.00  0.00           C  
HETATM   46  O11 UNL     1      -6.422   1.784   1.405  1.00  0.00           O  
HETATM   47  C36 UNL     1      -7.757   2.045   1.407  1.00  0.00           C  
HETATM   48  C37 UNL     1      -8.211   2.149  -0.062  1.00  0.00           C  
HETATM   49  C38 UNL     1      -8.506   0.759  -0.593  1.00  0.00           C  
HETATM   50  O12 UNL     1      -8.952   0.908  -1.906  1.00  0.00           O  
HETATM   51  C39 UNL     1      -9.651   0.164   0.206  1.00  0.00           C  
HETATM   52  O13 UNL     1     -10.843   0.237  -0.522  1.00  0.00           O  
HETATM   53  C40 UNL     1     -11.436  -0.977  -0.751  1.00  0.00           C  
HETATM   54  O14 UNL     1     -11.332  -1.239  -2.155  1.00  0.00           O  
HETATM   55  C41 UNL     1     -11.591  -2.592  -2.372  1.00  0.00           C  
HETATM   56  C42 UNL     1     -11.436  -2.863  -3.845  1.00  0.00           C  
HETATM   57  O15 UNL     1     -11.673  -4.203  -4.157  1.00  0.00           O  
HETATM   58  C43 UNL     1     -12.981  -2.976  -1.950  1.00  0.00           C  
HETATM   59  O16 UNL     1     -12.986  -4.386  -1.841  1.00  0.00           O  
HETATM   60  C44 UNL     1     -13.390  -2.435  -0.619  1.00  0.00           C  
HETATM   61  O17 UNL     1     -14.796  -2.385  -0.566  1.00  0.00           O  
HETATM   62  C45 UNL     1     -12.914  -1.014  -0.472  1.00  0.00           C  
HETATM   63  O18 UNL     1     -13.274  -0.467   0.752  1.00  0.00           O  
HETATM   64  C46 UNL     1      -9.786   0.950   1.479  1.00  0.00           C  
HETATM   65  C47 UNL     1     -10.626   0.134   2.466  1.00  0.00           C  
HETATM   66  O19 UNL     1      -8.524   1.077   2.056  1.00  0.00           O  
HETATM   67  H1  UNL     1      -5.305   5.082  -0.092  1.00  0.00           H  
HETATM   68  H2  UNL     1      -5.202   5.215   1.746  1.00  0.00           H  
HETATM   69  H3  UNL     1      -3.750   5.307   0.718  1.00  0.00           H  
HETATM   70  H4  UNL     1      -4.610   2.823  -0.026  1.00  0.00           H  
HETATM   71  H5  UNL     1      -3.626   1.334   0.507  1.00  0.00           H  
HETATM   72  H6  UNL     1      -2.066   0.816  -0.428  1.00  0.00           H  
HETATM   73  H7  UNL     1      -0.654   2.360  -1.210  1.00  0.00           H  
HETATM   74  H8  UNL     1      -0.007   2.682   1.456  1.00  0.00           H  
HETATM   75  H9  UNL     1       1.689   1.588  -1.372  1.00  0.00           H  
HETATM   76  H10 UNL     1       0.418   0.323  -1.665  1.00  0.00           H  
HETATM   77  H11 UNL     1       1.852   0.996   0.994  1.00  0.00           H  
HETATM   78  H12 UNL     1       3.499   0.829   1.090  1.00  0.00           H  
HETATM   79  H13 UNL     1       4.784  -0.652   2.170  1.00  0.00           H  
HETATM   80  H14 UNL     1       3.876  -1.818   1.224  1.00  0.00           H  
HETATM   81  H15 UNL     1       5.665  -2.525   0.093  1.00  0.00           H  
HETATM   82  H16 UNL     1       6.563  -1.733   1.368  1.00  0.00           H  
HETATM   83  H17 UNL     1       6.174  -0.253  -2.562  1.00  0.00           H  
HETATM   84  H18 UNL     1       5.112  -1.398  -1.763  1.00  0.00           H  
HETATM   85  H19 UNL     1       6.717  -1.988  -2.146  1.00  0.00           H  
HETATM   86  H20 UNL     1       8.288  -1.580   0.379  1.00  0.00           H  
HETATM   87  H21 UNL     1       8.695  -2.139  -1.777  1.00  0.00           H  
HETATM   88  H22 UNL     1       8.161  -0.585  -2.447  1.00  0.00           H  
HETATM   89  H23 UNL     1      10.712  -1.344  -2.336  1.00  0.00           H  
HETATM   90  H24 UNL     1       9.690   0.489  -3.400  1.00  0.00           H  
HETATM   91  H25 UNL     1      12.054   1.484  -0.436  1.00  0.00           H  
HETATM   92  H26 UNL     1      13.062   0.050  -0.441  1.00  0.00           H  
HETATM   93  H27 UNL     1      12.206   0.651  -1.972  1.00  0.00           H  
HETATM   94  H28 UNL     1      10.793  -2.458  -0.256  1.00  0.00           H  
HETATM   95  H29 UNL     1      13.751  -1.842   1.853  1.00  0.00           H  
HETATM   96  H30 UNL     1      12.982  -3.229  -1.718  1.00  0.00           H  
HETATM   97  H31 UNL     1      13.074  -1.512  -2.223  1.00  0.00           H  
HETATM   98  H32 UNL     1      11.854  -1.763   2.243  1.00  0.00           H  
HETATM   99  H33 UNL     1      10.171  -2.197   1.922  1.00  0.00           H  
HETATM  100  H34 UNL     1      11.377   0.475   2.322  1.00  0.00           H  
HETATM  101  H35 UNL     1       9.694  -0.005   2.621  1.00  0.00           H  
HETATM  102  H36 UNL     1      10.373   2.181   1.493  1.00  0.00           H  
HETATM  103  H37 UNL     1       8.539   1.332  -0.541  1.00  0.00           H  
HETATM  104  H38 UNL     1       8.405   1.852   1.947  1.00  0.00           H  
HETATM  105  H39 UNL     1       7.725   0.207   2.156  1.00  0.00           H  
HETATM  106  H40 UNL     1       6.778   2.636   0.639  1.00  0.00           H  
HETATM  107  H41 UNL     1       5.864   1.549   1.693  1.00  0.00           H  
HETATM  108  H42 UNL     1       6.634   1.336  -1.237  1.00  0.00           H  
HETATM  109  H43 UNL     1       4.380   1.980  -0.574  1.00  0.00           H  
HETATM  110  H44 UNL     1       4.505   0.638  -1.702  1.00  0.00           H  
HETATM  111  H45 UNL     1      -1.243  -0.833   1.468  1.00  0.00           H  
HETATM  112  H46 UNL     1      -0.147  -1.858  -0.950  1.00  0.00           H  
HETATM  113  H47 UNL     1      -1.678  -2.189  -0.141  1.00  0.00           H  
HETATM  114  H48 UNL     1      -1.652  -0.852  -1.358  1.00  0.00           H  
HETATM  115  H49 UNL     1      -4.456   0.165   2.364  1.00  0.00           H  
HETATM  116  H50 UNL     1      -3.182   0.799   3.410  1.00  0.00           H  
HETATM  117  H51 UNL     1      -4.339   2.844   3.730  1.00  0.00           H  
HETATM  118  H52 UNL     1      -6.068   0.550   3.460  1.00  0.00           H  
HETATM  119  H53 UNL     1      -6.196   3.586   2.316  1.00  0.00           H  
HETATM  120  H54 UNL     1      -7.947   3.039   1.845  1.00  0.00           H  
HETATM  121  H55 UNL     1      -7.337   2.531  -0.620  1.00  0.00           H  
HETATM  122  H56 UNL     1      -9.040   2.843  -0.198  1.00  0.00           H  
HETATM  123  H57 UNL     1      -7.618   0.123  -0.620  1.00  0.00           H  
HETATM  124  H58 UNL     1      -9.042   1.848  -2.169  1.00  0.00           H  
HETATM  125  H59 UNL     1      -9.377  -0.863   0.479  1.00  0.00           H  
HETATM  126  H60 UNL     1     -10.855  -1.781  -0.247  1.00  0.00           H  
HETATM  127  H61 UNL     1     -10.841  -3.202  -1.830  1.00  0.00           H  
HETATM  128  H62 UNL     1     -10.437  -2.539  -4.225  1.00  0.00           H  
HETATM  129  H63 UNL     1     -12.179  -2.212  -4.383  1.00  0.00           H  
HETATM  130  H64 UNL     1     -12.413  -4.249  -4.811  1.00  0.00           H  
HETATM  131  H65 UNL     1     -13.742  -2.671  -2.699  1.00  0.00           H  
HETATM  132  H66 UNL     1     -12.369  -4.624  -1.108  1.00  0.00           H  
HETATM  133  H67 UNL     1     -13.052  -3.034   0.254  1.00  0.00           H  
HETATM  134  H68 UNL     1     -15.138  -1.800  -1.284  1.00  0.00           H  
HETATM  135  H69 UNL     1     -13.393  -0.435  -1.317  1.00  0.00           H  
HETATM  136  H70 UNL     1     -13.138   0.492   0.807  1.00  0.00           H  
HETATM  137  H71 UNL     1     -10.305   1.907   1.349  1.00  0.00           H  
HETATM  138  H72 UNL     1     -11.593   0.633   2.699  1.00  0.00           H  
HETATM  139  H73 UNL     1     -10.098  -0.011   3.423  1.00  0.00           H  
HETATM  140  H74 UNL     1     -10.883  -0.856   2.063  1.00  0.00           H  
CONECT    1    2   67   68   69
CONECT    2    3   45   70
CONECT    3    4
CONECT    4    5   42   71
CONECT    5    6
CONECT    6    7   40   72
CONECT    7    8    9   73
CONECT    8   74
CONECT    9   10   75   76
CONECT   10   11   39   77
CONECT   11   12
CONECT   12   13   38   78
CONECT   13   14   79   80
CONECT   14   15   81   82
CONECT   15   16   17   37
CONECT   16   83   84   85
CONECT   17   18   34   86
CONECT   18   19   87   88
CONECT   19   20   21   89
CONECT   20   90
CONECT   21   22   23   32
CONECT   22   91   92   93
CONECT   23   24   30   94
CONECT   24   25   25   29
CONECT   25   26   95
CONECT   26   27   27   28
CONECT   28   29
CONECT   29   96   97
CONECT   30   31   98   99
CONECT   31   32  100  101
CONECT   32   33   34
CONECT   33  102
CONECT   34   35  103
CONECT   35   36  104  105
CONECT   36   37  106  107
CONECT   37   38  108
CONECT   38  109  110
CONECT   39   40
CONECT   40   41  111
CONECT   41  112  113  114
CONECT   42   43  115  116
CONECT   43   44   45  117
CONECT   44  118
CONECT   45   46  119
CONECT   46   47
CONECT   47   48   66  120
CONECT   48   49  121  122
CONECT   49   50   51  123
CONECT   50  124
CONECT   51   52   64  125
CONECT   52   53
CONECT   53   54   62  126
CONECT   54   55
CONECT   55   56   58  127
CONECT   56   57  128  129
CONECT   57  130
CONECT   58   59   60  131
CONECT   59  132
CONECT   60   61   62  133
CONECT   61  134
CONECT   62   63  135
CONECT   63  136
CONECT   64   65   66  137
CONECT   65  138  139  140
END
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SMILES for HMDB0015211 (Deslanoside)

C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
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INCHI for HMDB0015211 (Deslanoside)

InChI=1S/C47H74O19/c1-20-41(64-36-16-30(50)42(21(2)60-36)65-37-17-31(51)43(22(3)61-37)66-44-40(56)39(55)38(54)32(18-48)63-44)29(49)15-35(59-20)62-25-8-10-45(4)24(13-25)6-7-27-28(45)14-33(52)46(5)26(9-11-47(27,46)57)23-12-34(53)58-19-23/h12,20-22,24-33,35-44,48-52,54-57H,6-11,13-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27-,28+,29+,30+,31+,32-,33-,35+,36+,37+,38-,39+,40-,41-,42-,43-,44+,45+,46+,47+/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(3beta,5beta,12beta)-3-{[beta-D-glucopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-12,14-dihydroxycard-20(22)-enolideChEBI
3-[(O-beta-D-Glucopyranosyl-(1->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy]-12,14-dihydroxy-3beta,5beta,12beta-card-20(22)-enolideChEBI
Deacetyllanatoside CChEBI
Desacetyllanatoside CChEBI
DeslanosidoChEBI
DeslanosidumChEBI
GlucodigoxinChEBI
Cedilanid-DKegg
(3b,5b,12b)-3-{[b-D-glucopyranosyl-(1->4)-2,6-dideoxy-b-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-b-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-b-D-ribo-hexopyranosyl]oxy}-12,14-dihydroxycard-20(22)-enolideGenerator
(3Β,5β,12β)-3-{[β-D-glucopyranosyl-(1->4)-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-β-D-ribo-hexopyranosyl]oxy}-12,14-dihydroxycard-20(22)-enolideGenerator
3-[(O-b-D-Glucopyranosyl-(1->4)-O-2,6-dideoxy-b-D-ribo-hexopyranosyl-(1->4)-O-2,6-dideoxy-b-D-ribo-hexopyranosyl-(1->4)-O-2,6-dideoxy-b-D-ribo-hexopyranosyl)oxy]-12,14-dihydroxy-3b,5b,12b-card-20(22)-enolideGenerator
3-[(O-Β-D-glucopyranosyl-(1->4)-O-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1->4)-O-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1->4)-O-2,6-dideoxy-β-D-ribo-hexopyranosyl)oxy]-12,14-dihydroxy-3β,5β,12β-card-20(22)-enolideGenerator
Desacetyl lanatosideHMDB
Desacetyldigilanide CHMDB
Deslanatoside CHMDB
C, DesacetyldigilanideHMDB
C, DesacetyllanatosideHMDB
C, DeslanatosideHMDB
Cedilanid DHMDB
CedilanidDHMDB
Lanatoside, desacetylHMDB
Chemical FormulaC47H74O19
Average Molecular Weight943.0791
Monoisotopic Molecular Weight942.482430186
IUPAC Name4-[(1S,2S,5S,7R,10R,11S,14R,15S,16R)-11,16-dihydroxy-5-{[(2R,4S,5S,6R)-4-hydroxy-5-{[(2S,4S,5S,6R)-4-hydroxy-5-{[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2,5-dihydrofuran-2-one
Traditional Namedeslanoside
CAS Registry Number17598-65-1
SMILES
C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
InChI Identifier
InChI=1S/C47H74O19/c1-20-41(64-36-16-30(50)42(21(2)60-36)65-37-17-31(51)43(22(3)61-37)66-44-40(56)39(55)38(54)32(18-48)63-44)29(49)15-35(59-20)62-25-8-10-45(4)24(13-25)6-7-27-28(45)14-33(52)46(5)26(9-11-47(27,46)57)23-12-34(53)58-19-23/h12,20-22,24-33,35-44,48-52,54-57H,6-11,13-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27-,28+,29+,30+,31+,32-,33-,35+,36+,37+,38-,39+,40-,41-,42-,43-,44+,45+,46+,47+/m1/s1
InChI KeyOBATZBGFDSVCJD-LALPQLPRSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroid lactones
Direct ParentCardenolide glycosides and derivatives
Alternative Parents
Substituents
  • Cardanolide-glycoside
  • Steroidal glycoside
  • Oligosaccharide
  • 12-hydroxysteroid
  • 14-hydroxysteroid
  • Hydroxysteroid
  • Glycosyl compound
  • O-glycosyl compound
  • 2-furanone
  • Oxane
  • Cyclic alcohol
  • Dihydrofuran
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Tertiary alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Lactone
  • Polyol
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Primary alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.47 g/LNot Available
LogP0.2Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.47 g/LALOGPS
logP-0.49ALOGPS
logP0.6ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)7.15ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area282.21 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity225.65 m³·mol⁻¹ChemAxon
Polarizability100.65 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-312.50330932474
DeepCCS[M+Na]+286.23730932474
AllCCS[M+H]+289.332859911
AllCCS[M+H-H2O]+289.932859911
AllCCS[M+NH4]+288.732859911
AllCCS[M+Na]+288.532859911
AllCCS[M-H]-265.732859911
AllCCS[M+Na-2H]-271.532859911
AllCCS[M+HCOO]-277.832859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deslanoside 10V, Positive-QTOFsplash10-0733-0005033539-384c9e1d11d00bd04ff72016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deslanoside 20V, Positive-QTOFsplash10-0h9u-0219053501-d30c0b577d2dab0a07492016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deslanoside 40V, Positive-QTOFsplash10-01wf-0309132500-f52335ed7378e33b45b52016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deslanoside 10V, Negative-QTOFsplash10-022c-0104122429-85bd980df1a7119ac67a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deslanoside 20V, Negative-QTOFsplash10-00y1-2509684425-e5d3d38085b7398df8592016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deslanoside 40V, Negative-QTOFsplash10-014i-4215931010-e0b25d6e16fc1c27ca232016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deslanoside 10V, Positive-QTOFsplash10-002g-0413010219-7ae62eb06d8c33ae07462021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deslanoside 20V, Positive-QTOFsplash10-001i-0951001303-5e632447fccf409b89ae2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deslanoside 40V, Positive-QTOFsplash10-000w-4965000002-a6017df39ac6ba0298de2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deslanoside 10V, Negative-QTOFsplash10-0007-0502058009-cd6e376920ee000f91d02021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deslanoside 20V, Negative-QTOFsplash10-052f-3933320015-6832f12eb1601a45fa5b2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deslanoside 40V, Negative-QTOFsplash10-00o0-2911120010-43fc8e1c60346b9f3cd52021-10-11Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01078 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01078 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB01078
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID26618
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDeslanoside
METLIN IDNot Available
PubChem Compound28620
PDB IDNot Available
ChEBI ID31468
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. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details
1. Sodium/potassium-transporting ATPase subunit alpha-1
General function:
Involved in ATP binding
Specific function:
This is the catalytic component of the active enzyme, which catalyzes the hydrolysis of ATP coupled with the exchange of sodium and potassium ions across the plasma membrane. This action creates the electrochemical gradient of sodium and potassium ions, providing the energy for active transport of various nutrients.
Gene Name:
ATP1A1
Uniprot ID:
P05023
Molecular weight:
112895.01
References
  1. Zhao YN, Pan Y, Tao JL, Xing DM, Du LJ: Study on cardioactive effects of brazilein. Pharmacology. 2006;76(2):76-83. Epub 2005 Nov 24. [PubMed:16319518 ]
  2. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]