Summary

IMPPAT Phytochemical identifier: IMPHY000840

Phytochemical name: 17-alpha-hydroxywithanolide D

Synonymous chemical names:
17-alpha-hydroxywithanolide

External chemical identifiers:
CID:44423097, ChEMBL:CHEMBL388053

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Chemical structure information

SMILES:
CC1=C(C)C[C@@H](OC1O)[C@@]([C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)C(=O)C=C[C@@H]3O)O2)(O)C

InChI:
InChI=1S/C28H40O7/c1-14-12-21(34-23(31)15(14)2)26(5,32)27(33)11-9-17-16-13-22-28(35-22)20(30)7-6-19(29)25(28,4)18(16)8-10-24(17,27)3/h6-7,16-18,20-23,30-33H,8-13H2,1-5H3/t16-,17-,18-,20-,21+,22+,23?,24-,25-,26-,27+,28+/m0/s1

InChIKey:
IFECWTDQYRRRPG-SQURXFQPSA-N

DeepSMILES:
CC=CC)C[C@@H]OC6O)))[C@@][C@@]O)CC[C@@H][C@]5C)CC[C@H][C@H]6C[C@@H][C@][C@]6C)C=O)C=C[C@@H]6O))))))O3)))))))))))))O)C

Functional groups:
CC1=C(C)C(O)OCC1, CC=CC(C)=O, CO, C[C@H]1O[C@@]1(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC23OC2CC2C4CCC(CC5CC=CCO5)C4CCC2C13

Scaffold Graph/Node level:
OC1CCCC23OC2CC2C4CCC(CC5CCCCO5)C4CCC2C13

Scaffold Graph level:
CC1CCCC23CC2CC2C4CCC(CC5CCCCC5)C4CCC2C13

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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: Ergostane steroids

NP-Likeness score: 3.481

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Chemical structure download