Summary

IMPPAT Phytochemical identifier: IMPHY002838

Phytochemical name: Dresgenin

Synonymous chemical names:
dresgenin

External chemical identifiers:
CID:14281864

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Chemical structure information

SMILES:
O[C@H]1CC[C@]2([C@H](C1)CC[C@@]1([C@@H]2C[C@@H](OC(=O)c2ccccc2)[C@]2([C@]1(O)CC[C@@]2(O)C(O)C)C)O)C

InChI:
InChI=1S/C28H40O7/c1-17(29)26(32)13-14-28(34)25(26,3)22(35-23(31)18-7-5-4-6-8-18)16-21-24(2)11-10-20(30)15-19(24)9-12-27(21,28)33/h4-8,17,19-22,29-30,32-34H,9-16H2,1-3H3/t17?,19-,20-,21+,22+,24-,25+,26+,27-,28+/m0/s1

InChIKey:
VFALCBOSCAABGS-SIMXYLHNSA-N

DeepSMILES:
O[C@H]CC[C@][C@H]C6)CC[C@@][C@@H]6C[C@@H]OC=O)cccccc6))))))))[C@][C@]6O)CC[C@@]5O)CO)C))))))C)))))O)))))C

Functional groups:
CO, cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CC2C3CCCCC3CCC2C2CCCC12)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CC2C3CCCCC3CCC2C2CCCC12)C1CCCCC1

Scaffold Graph level:
CC(CC1CC2C3CCCCC3CCC2C2CCCC12)C1CCCCC1

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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: Pregnane steroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Pregnane steroids

NP-Likeness score: 2.522

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Chemical structure download