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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:25:33 UTC

Update Date

2022-03-07 02:56:45 UTC

HMDB ID

HMDB0040835

Secondary Accession Numbers

HMDB40835

Metabolite Identification

Common Name

Cycloaltilisin

Description

Cycloaltilisin belongs to the class of organic compounds known as pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton. Thus, cycloaltilisin is considered to be a flavonoid. Cycloaltilisin has been detected, but not quantified in, breadfruits (Artocarpus altilis) and fruits. This could make cycloaltilisin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cycloaltilisin.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241210352D          

 33 36  0  0  0  0            999 V2000
    0.7150    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  2  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

HMDB0040835
     RDKit          3D
Cycloaltilisin
 59 62  0  0  0  0  0  0  0  0999 V2000
   -4.5289    4.7197   -1.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2708    4.5967   -1.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6135    3.3959   -0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1458    2.2053   -1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722    1.0181   -1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554    1.0492   -0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6782    2.2231   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3682    3.4019   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8180    4.5822    0.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934   -0.1987   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6729   -0.1648    0.1323 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -1.2299    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6411   -1.1013    0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812    0.2258    1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858    1.0579    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7910    1.5656    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7672    1.3370    1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096    2.3822   -0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3859   -2.2460    1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6427   -2.1727    1.8008 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247   -3.4626    0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781   -3.5766    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2826   -4.8024   -0.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9108   -2.4359   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3063   -2.5264   -0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8046   -3.5924   -1.1576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434   -1.3685   -0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3586   -1.4140   -1.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2050   -2.4346   -1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8944   -2.3183    0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6998   -3.4639    0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8771   -1.0580    0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0207   -0.1790   -1.6518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5608    4.0379   -2.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3796    4.5473   -1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6045    5.7404   -2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1187    2.1546   -1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3018    2.1906    0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873    4.5902    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680    0.7711    1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847    0.1760    2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952    1.2420   -0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4956    1.8969    2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7898    1.6791    1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8423    0.2812    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5091    2.2487   -1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1537    3.4690   -0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2420    2.1637   -1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1505   -3.0251    1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238   -4.3471    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5567   -5.2426   -0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486   -1.6710   -2.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2686   -3.4065   -1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6126   -3.1337    1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1161   -4.1361    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0448   -4.0216   -0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5008   -0.3110    0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582   -0.6753    1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4292   -1.2334    1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 13 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
 28 33  1  0
  8  3  1  0
 27 10  2  0
 33  5  1  0
 24 12  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  7 38  1  0
  9 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 20 49  1  0
 21 50  1  0
 23 51  1  0
 28 52  1  0
 29 53  1  0
 31 54  1  0
 31 55  1  0
 31 56  1  0
 32 57  1  0
 32 58  1  0
 32 59  1  0
M  END


  Mrv0541 02241210352D          

 33 36  0  0  0  0            999 V2000
    0.7150    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  2  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040835

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C2C(OC(C=C(C)C)C3=C2OC2=C(CC=C(C)C)C(O)=CC(O)=C2C3=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H26O7/c1-12(2)6-7-14-16(27)10-18(29)22-24(30)23-21(8-13(3)4)32-19-11-20(31-5)17(28)9-15(19)26(23)33-25(14)22/h6,8-11,21,27-29H,7H2,1-5H3

> <INCHI_KEY>
RVJOJRVPGYKMQS-UHFFFAOYSA-N

> <FORMULA>
C26H26O7

> <MOLECULAR_WEIGHT>
450.4804

> <EXACT_MASS>
450.167853186

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
47.838554255730116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,7-trihydroxy-8-methoxy-4-(3-methylbut-2-en-1-yl)-11-(2-methylprop-1-en-1-yl)-11,12-dihydro-5,10-dioxatetraphen-12-one

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
5.174283162666668

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.157637121182663

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.39139393132916

> <JCHEM_PKA_STRONGEST_BASIC>
-4.556998666329045

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
126.74199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cycloaltilisin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040835
     RDKit          3D
Cycloaltilisin
 59 62  0  0  0  0  0  0  0  0999 V2000
   -4.5289    4.7197   -1.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2708    4.5967   -1.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6135    3.3959   -0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1458    2.2053   -1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722    1.0181   -1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554    1.0492   -0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6782    2.2231   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3682    3.4019   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8180    4.5822    0.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934   -0.1987   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6729   -0.1648    0.1323 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -1.2299    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6411   -1.1013    0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812    0.2258    1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858    1.0579    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7910    1.5656    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7672    1.3370    1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096    2.3822   -0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3859   -2.2460    1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6427   -2.1727    1.8008 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247   -3.4626    0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781   -3.5766    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2826   -4.8024   -0.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9108   -2.4359   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3063   -2.5264   -0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8046   -3.5924   -1.1576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434   -1.3685   -0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3586   -1.4140   -1.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2050   -2.4346   -1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8944   -2.3183    0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6998   -3.4639    0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8771   -1.0580    0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0207   -0.1790   -1.6518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5608    4.0379   -2.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3796    4.5473   -1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6045    5.7404   -2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1187    2.1546   -1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3018    2.1906    0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873    4.5902    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680    0.7711    1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847    0.1760    2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952    1.2420   -0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4956    1.8969    2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7898    1.6791    1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8423    0.2812    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5091    2.2487   -1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1537    3.4690   -0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2420    2.1637   -1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1505   -3.0251    1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238   -4.3471    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5567   -5.2426   -0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486   -1.6710   -2.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2686   -3.4065   -1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6126   -3.1337    1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1161   -4.1361    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0448   -4.0216   -0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5008   -0.3110    0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582   -0.6753    1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4292   -1.2334    1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 13 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
 28 33  1  0
  8  3  1  0
 27 10  2  0
 33  5  1  0
 24 12  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  7 38  1  0
  9 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 20 49  1  0
 21 50  1  0
 23 51  1  0
 28 52  1  0
 29 53  1  0
 31 54  1  0
 31 55  1  0
 31 56  1  0
 32 57  1  0
 32 58  1  0
 32 59  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.335   3.465   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.335   1.925   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.667   1.155   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.335  -1.155   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.002  -1.155   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.002  -2.695   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -3.465   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.335  -2.695   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.334  -3.465   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.334  -3.465   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.002  -2.695   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.002  -1.155   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.334  -0.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.334   1.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.002   1.925   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   1.155   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  -0.385   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.335  -1.155   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.000  -0.385   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   1.155   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.335   1.925   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.335   3.465   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -6.668  -1.155   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -6.668  -5.775   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.334  -5.005   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.002  -5.775   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.002   3.465   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.667   5.775   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667   4.235   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.002   3.465   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.667  -5.005   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.668  -2.695   0.000  0.00  0.00           C+0
CONECT    1    2   30                                                       
CONECT    2    1    3   21                                                  
CONECT    3    2    5                                                       
CONECT    4    5    9   20                                                  
CONECT    5    3    4    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9   32                                                  
CONECT    9    4    8                                                       
CONECT   10    7   33                                                       
CONECT   11   12   26                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   28                                                  
CONECT   17   16   18   22                                                  
CONECT   18   13   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20    4   19   21                                                  
CONECT   21    2   20   22                                                  
CONECT   22   17   21   23                                                  
CONECT   23   22                                                            
CONECT   24   14                                                            
CONECT   25   26                                                            
CONECT   26   11   25   27                                                  
CONECT   27   26                                                            
CONECT   28   16                                                            
CONECT   29   30                                                            
CONECT   30    1   29   31                                                  
CONECT   31   30                                                            
CONECT   32    8                                                            
CONECT   33   10                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0040835
HETATM    1  C1  UNL     1      -4.529   4.720  -1.753  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.271   4.597  -1.150  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.614   3.396  -0.985  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.146   2.205  -1.404  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.472   1.018  -1.229  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.255   1.049  -0.628  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.678   2.223  -0.189  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.368   3.402  -0.372  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.818   4.582   0.055  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.493  -0.199  -0.456  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.673  -0.165   0.132  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.423  -1.230   0.337  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.641  -1.101   0.968  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.081   0.226   1.392  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.586   1.058   0.266  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.791   1.566   0.210  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.767   1.337   1.304  1.00  0.00           C  
HETATM   18  C15 UNL     1       5.210   2.382  -0.955  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.386  -2.246   1.159  1.00  0.00           C  
HETATM   20  O4  UNL     1       4.643  -2.173   1.801  1.00  0.00           O  
HETATM   21  C17 UNL     1       2.925  -3.463   0.733  1.00  0.00           C  
HETATM   22  C18 UNL     1       1.678  -3.577   0.090  1.00  0.00           C  
HETATM   23  O5  UNL     1       1.283  -4.802  -0.304  1.00  0.00           O  
HETATM   24  C19 UNL     1       0.911  -2.436  -0.113  1.00  0.00           C  
HETATM   25  C20 UNL     1      -0.306  -2.526  -0.737  1.00  0.00           C  
HETATM   26  O6  UNL     1      -0.805  -3.592  -1.158  1.00  0.00           O  
HETATM   27  C21 UNL     1      -1.043  -1.369  -0.921  1.00  0.00           C  
HETATM   28  C22 UNL     1      -2.359  -1.414  -1.632  1.00  0.00           C  
HETATM   29  C23 UNL     1      -3.205  -2.435  -1.005  1.00  0.00           C  
HETATM   30  C24 UNL     1      -3.894  -2.318   0.106  1.00  0.00           C  
HETATM   31  C25 UNL     1      -4.700  -3.464   0.592  1.00  0.00           C  
HETATM   32  C26 UNL     1      -3.877  -1.058   0.875  1.00  0.00           C  
HETATM   33  O7  UNL     1      -3.021  -0.179  -1.652  1.00  0.00           O  
HETATM   34  H1  UNL     1      -4.561   4.038  -2.633  1.00  0.00           H  
HETATM   35  H2  UNL     1      -5.380   4.547  -1.066  1.00  0.00           H  
HETATM   36  H3  UNL     1      -4.605   5.740  -2.168  1.00  0.00           H  
HETATM   37  H4  UNL     1      -4.119   2.155  -1.889  1.00  0.00           H  
HETATM   38  H5  UNL     1       0.302   2.191   0.289  1.00  0.00           H  
HETATM   39  H6  UNL     1       0.087   4.590   0.500  1.00  0.00           H  
HETATM   40  H7  UNL     1       2.168   0.771   1.774  1.00  0.00           H  
HETATM   41  H8  UNL     1       3.785   0.176   2.243  1.00  0.00           H  
HETATM   42  H9  UNL     1       2.895   1.242  -0.548  1.00  0.00           H  
HETATM   43  H10 UNL     1       5.496   1.897   2.223  1.00  0.00           H  
HETATM   44  H11 UNL     1       6.790   1.679   1.036  1.00  0.00           H  
HETATM   45  H12 UNL     1       5.842   0.281   1.560  1.00  0.00           H  
HETATM   46  H13 UNL     1       4.509   2.249  -1.826  1.00  0.00           H  
HETATM   47  H14 UNL     1       5.154   3.469  -0.714  1.00  0.00           H  
HETATM   48  H15 UNL     1       6.242   2.164  -1.297  1.00  0.00           H  
HETATM   49  H16 UNL     1       5.150  -3.025   1.919  1.00  0.00           H  
HETATM   50  H17 UNL     1       3.524  -4.347   0.893  1.00  0.00           H  
HETATM   51  H18 UNL     1       0.557  -5.243  -0.739  1.00  0.00           H  
HETATM   52  H19 UNL     1      -2.149  -1.671  -2.724  1.00  0.00           H  
HETATM   53  H20 UNL     1      -3.269  -3.407  -1.526  1.00  0.00           H  
HETATM   54  H21 UNL     1      -5.613  -3.134   1.118  1.00  0.00           H  
HETATM   55  H22 UNL     1      -4.116  -4.136   1.263  1.00  0.00           H  
HETATM   56  H23 UNL     1      -5.045  -4.022  -0.321  1.00  0.00           H  
HETATM   57  H24 UNL     1      -4.501  -0.311   0.339  1.00  0.00           H  
HETATM   58  H25 UNL     1      -2.858  -0.675   1.083  1.00  0.00           H  
HETATM   59  H26 UNL     1      -4.429  -1.233   1.848  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   37
CONECT    5    6    6   33
CONECT    6    7   10
CONECT    7    8    8   38
CONECT    8    9
CONECT    9   39
CONECT   10   11   27   27
CONECT   11   12
CONECT   12   13   13   24
CONECT   13   14   19
CONECT   14   15   40   41
CONECT   15   16   16   42
CONECT   16   17   18
CONECT   17   43   44   45
CONECT   18   46   47   48
CONECT   19   20   21   21
CONECT   20   49
CONECT   21   22   50
CONECT   22   23   24   24
CONECT   23   51
CONECT   24   25
CONECT   25   26   26   27
CONECT   27   28
CONECT   28   29   33   52
CONECT   29   30   30   53
CONECT   30   31   32
CONECT   31   54   55   56
CONECT   32   57   58   59
END

HMDB0040835
     RDKit          3D
Cycloaltilisin
 59 62  0  0  0  0  0  0  0  0999 V2000
   -4.5289    4.7197   -1.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2708    4.5967   -1.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6135    3.3959   -0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1458    2.2053   -1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722    1.0181   -1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554    1.0492   -0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6782    2.2231   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3682    3.4019   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8180    4.5822    0.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934   -0.1987   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6729   -0.1648    0.1323 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -1.2299    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6411   -1.1013    0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812    0.2258    1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858    1.0579    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7910    1.5656    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7672    1.3370    1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096    2.3822   -0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3859   -2.2460    1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6427   -2.1727    1.8008 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247   -3.4626    0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781   -3.5766    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2826   -4.8024   -0.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9108   -2.4359   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3063   -2.5264   -0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8046   -3.5924   -1.1576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434   -1.3685   -0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3586   -1.4140   -1.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2050   -2.4346   -1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8944   -2.3183    0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6998   -3.4639    0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8771   -1.0580    0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0207   -0.1790   -1.6518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5608    4.0379   -2.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3796    4.5473   -1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6045    5.7404   -2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1187    2.1546   -1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3018    2.1906    0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873    4.5902    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680    0.7711    1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847    0.1760    2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952    1.2420   -0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4956    1.8969    2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7898    1.6791    1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8423    0.2812    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5091    2.2487   -1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1537    3.4690   -0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2420    2.1637   -1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1505   -3.0251    1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238   -4.3471    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5567   -5.2426   -0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486   -1.6710   -2.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2686   -3.4065   -1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6126   -3.1337    1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1161   -4.1361    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0448   -4.0216   -0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5008   -0.3110    0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582   -0.6753    1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4292   -1.2334    1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 13 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
 28 33  1  0
  8  3  1  0
 27 10  2  0
 33  5  1  0
 24 12  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  7 38  1  0
  9 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 20 49  1  0
 21 50  1  0
 23 51  1  0
 28 52  1  0
 29 53  1  0
 31 54  1  0
 31 55  1  0
 31 56  1  0
 32 57  1  0
 32 58  1  0
 32 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+)-2,8,10-Trihydroxy-3-methoxy-11-(3-methyl-2-butenyl)-6-(2-methyl-1-propenyl)-6H,7H-[1]benzopyrano[4,3-b][1]benzopyran-7-one	HMDB

Chemical Formula

C₂₆H₂₆O₇

Average Molecular Weight

450.4804

Monoisotopic Molecular Weight

450.167853186

IUPAC Name

1,3,7-trihydroxy-8-methoxy-4-(3-methylbut-2-en-1-yl)-11-(2-methylprop-1-en-1-yl)-11,12-dihydro-5,10-dioxatetraphen-12-one

Traditional Name

cycloaltilisin

CAS Registry Number

152130-62-6

SMILES

COC1=C(O)C=C2C(OC(C=C(C)C)C3=C2OC2=C(CC=C(C)C)C(O)=CC(O)=C2C3=O)=C1

InChI Identifier

InChI=1S/C26H26O7/c1-12(2)6-7-14-16(27)10-18(29)22-24(30)23-21(8-13(3)4)32-19-11-20(31-5)17(28)9-15(19)26(23)33-25(14)22/h6,8-11,21,27-29H,7H2,1-5H3

InChI Key

RVJOJRVPGYKMQS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Pyranoflavonoids

Direct Parent

Pyranoflavonoids

Alternative Parents

Substituents

Pyranoflavonoid
Chromone
Benzopyran
1-benzopyran
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Oxacycle
Ether
Polyol
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12110935 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040835)

Cellular substructure

Membrane (HMDB: HMDB0040835)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040835)

Source

Exogenous

Food

Food (HMDB: HMDB0040835)

Fruit

Tropical fruit

Breadfruit (FooDB: FOOD00309)

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0040835)

Not Available

Nutrient (HMDB: HMDB0040835)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	186 - 188 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0091 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.011 g/L	ALOGPS
logP	4.16	ALOGPS
logP	5.17	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	6.39	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	126.74 m³·mol⁻¹	ChemAxon
Polarizability	47.84 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	206.946	30932474
DeepCCS	[M-H]-	204.55	30932474
DeepCCS	[M-2H]-	237.433	30932474
DeepCCS	[M+Na]+	212.86	30932474
AllCCS	[M+H]+	209.3	32859911
AllCCS	[M+H-H2O]+	206.9	32859911
AllCCS	[M+NH4]+	211.5	32859911
AllCCS	[M+Na]+	212.2	32859911
AllCCS	[M-H]-	203.9	32859911
AllCCS	[M+Na-2H]-	203.8	32859911
AllCCS	[M+HCOO]-	203.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cycloaltilisin	COC1=C(O)C=C2C(OC(C=C(C)C)C3=C2OC2=C(CC=C(C)C)C(O)=CC(O)=C2C3=O)=C1	5958.3	Standard polar	33892256
Cycloaltilisin	COC1=C(O)C=C2C(OC(C=C(C)C)C3=C2OC2=C(CC=C(C)C)C(O)=CC(O)=C2C3=O)=C1	3740.4	Standard non polar	33892256
Cycloaltilisin	COC1=C(O)C=C2C(OC(C=C(C)C)C3=C2OC2=C(CC=C(C)C)C(O)=CC(O)=C2C3=O)=C1	3914.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cycloaltilisin,1TMS,isomer #1	COC1=CC2=C(C=C1O[Si](C)(C)C)C1=C(C(=O)C3=C(O)C=C(O)C(CC=C(C)C)=C3O1)C(C=C(C)C)O2	3802.9	Semi standard non polar	33892256
Cycloaltilisin,1TMS,isomer #2	COC1=CC2=C(C=C1O)C1=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(CC=C(C)C)=C3O1)C(C=C(C)C)O2	3780.6	Semi standard non polar	33892256
Cycloaltilisin,1TMS,isomer #3	COC1=CC2=C(C=C1O)C1=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(CC=C(C)C)=C3O1)C(C=C(C)C)O2	3791.3	Semi standard non polar	33892256
Cycloaltilisin,2TMS,isomer #1	COC1=CC2=C(C=C1O[Si](C)(C)C)C1=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(CC=C(C)C)=C3O1)C(C=C(C)C)O2	3684.8	Semi standard non polar	33892256
Cycloaltilisin,2TMS,isomer #2	COC1=CC2=C(C=C1O[Si](C)(C)C)C1=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(CC=C(C)C)=C3O1)C(C=C(C)C)O2	3687.2	Semi standard non polar	33892256
Cycloaltilisin,2TMS,isomer #3	COC1=CC2=C(C=C1O)C1=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(CC=C(C)C)=C3O1)C(C=C(C)C)O2	3672.3	Semi standard non polar	33892256
Cycloaltilisin,3TMS,isomer #1	COC1=CC2=C(C=C1O[Si](C)(C)C)C1=C(C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(CC=C(C)C)=C3O1)C(C=C(C)C)O2	3623.7	Semi standard non polar	33892256
Cycloaltilisin,1TBDMS,isomer #1	COC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C1=C(C(=O)C3=C(O)C=C(O)C(CC=C(C)C)=C3O1)C(C=C(C)C)O2	4044.6	Semi standard non polar	33892256
Cycloaltilisin,1TBDMS,isomer #2	COC1=CC2=C(C=C1O)C1=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O1)C(C=C(C)C)O2	4008.0	Semi standard non polar	33892256
Cycloaltilisin,1TBDMS,isomer #3	COC1=CC2=C(C=C1O)C1=C(C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(CC=C(C)C)=C3O1)C(C=C(C)C)O2	4018.0	Semi standard non polar	33892256
Cycloaltilisin,2TBDMS,isomer #1	COC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C1=C(C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O1)C(C=C(C)C)O2	4102.0	Semi standard non polar	33892256
Cycloaltilisin,2TBDMS,isomer #2	COC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C1=C(C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(CC=C(C)C)=C3O1)C(C=C(C)C)O2	4115.3	Semi standard non polar	33892256
Cycloaltilisin,2TBDMS,isomer #3	COC1=CC2=C(C=C1O)C1=C(C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O1)C(C=C(C)C)O2	4091.5	Semi standard non polar	33892256
Cycloaltilisin,3TBDMS,isomer #1	COC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C1=C(C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O1)C(C=C(C)C)O2	4196.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cycloaltilisin GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-1043900000-a0be2b3df49fdeab166a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cycloaltilisin GC-MS (3 TMS) - 70eV, Positive	splash10-0udi-1000029000-52957a8ade65127ba77a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cycloaltilisin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloaltilisin 10V, Positive-QTOF	splash10-0udi-0101900000-84076d3839793396545f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloaltilisin 20V, Positive-QTOF	splash10-0002-4069800000-64266ea26852f8bae057	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloaltilisin 40V, Positive-QTOF	splash10-05n0-9600100000-48a550b93ed65b1ace5f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloaltilisin 10V, Negative-QTOF	splash10-0002-0000900000-e26358a6094b3a558614	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloaltilisin 20V, Negative-QTOF	splash10-0002-0002900000-8246f3f67394822f729e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloaltilisin 40V, Negative-QTOF	splash10-0a5c-3639500000-6bff7f79f570be11a767	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloaltilisin 10V, Positive-QTOF	splash10-0udi-0000900000-30d6dbec2c40cf11fac9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloaltilisin 20V, Positive-QTOF	splash10-0udi-0000900000-30d6dbec2c40cf11fac9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloaltilisin 40V, Positive-QTOF	splash10-0uk9-0092500000-7f220ac864f2d59d8a14	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloaltilisin 10V, Negative-QTOF	splash10-0002-0000900000-158c2738b67dc7435f5a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloaltilisin 20V, Negative-QTOF	splash10-0002-0000900000-158c2738b67dc7435f5a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloaltilisin 40V, Negative-QTOF	splash10-00xs-0190200000-e4bd52bf4e1fcc376956	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020657

KNApSAcK ID

C00004100

Chemspider ID

24843917

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44258301

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1886881

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Cycloaltilisin (HMDB0040835)

MOL for HMDB0040835 (Cycloaltilisin)

3D MOL for HMDB0040835 (Cycloaltilisin)

3D SDF for HMDB0040835 (Cycloaltilisin)

3D-SDF for HMDB0040835 (Cycloaltilisin)

PDB for HMDB0040835 (Cycloaltilisin)

3D PDB for HMDB0040835 (Cycloaltilisin)

SMILES for HMDB0040835 (Cycloaltilisin)

INCHI for HMDB0040835 (Cycloaltilisin)

Structure for HMDB0040835 (Cycloaltilisin)

3D Structure for HMDB0040835 (Cycloaltilisin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra