Summary

IMPPAT Phytochemical identifier: IMPHY005111

Phytochemical name: 3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14,16-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phen

Synonymous chemical names:
gitorin

External chemical identifiers:
CID:21673239

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C29H44O10/c1-27-7-5-16(38-26-25(35)24(34)23(33)20(12-30)39-26)10-15(27)3-4-18-17(27)6-8-28(2)22(14-9-21(32)37-13-14)19(31)11-29(18,28)36/h9,15-20,22-26,30-31,33-36H,3-8,10-13H2,1-2H3/t15-,16+,17+,18-,19+,20-,22+,23-,24+,25-,26-,27+,28-,29+/m1/s1

InChIKey:
IUJWXPVDZQGUQU-VAEILQMJSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)C[C@@H][C@@H]5C=CC=O)OC5))))))O))))C)))))))))C))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC1=CC(=O)OC1, CO, CO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroid lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cardenolides

NP-Likeness score: 3.059

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Chemical structure download