Summary

IMPPAT Phytochemical identifier: IMPHY002338

Phytochemical name: Withanolide Q

Synonymous chemical names:
17α,23,27-trihydroxy-1-oxo-22s,23r-witha-2,5,24-trienolide (withanolide q), withanolide q

External chemical identifiers:
CID:101281365

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Chemical structure information

SMILES:
OCC1=C(C)[C@@H]([C@@H](OC1=O)[C@H]([C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)C(=O)C=CC2)C)O

InChI:
InChI=1S/C28H38O6/c1-15-19(14-29)25(32)34-24(23(15)31)16(2)28(33)13-11-20-18-9-8-17-6-5-7-22(30)27(17,4)21(18)10-12-26(20,28)3/h5,7-8,16,18,20-21,23-24,29,31,33H,6,9-14H2,1-4H3/t16-,18+,20+,21+,23+,24+,26+,27+,28+/m1/s1

InChIKey:
RCYHJRHAKWAKRC-UIRUAFKDSA-N

DeepSMILES:
OCC=CC)[C@@H][C@@H]OC6=O)))[C@H][C@@]O)CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)C=O)C=CC6)))))))))))))))))C)))O

Functional groups:
CC1=C(C)C(=O)OCC1, CC=C(C)C, CC=CC(C)=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC(CC2CCC3C2CCC2C4C(=O)C=CCC4=CCC23)O1

Scaffold Graph/Node level:
OC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(O)C32)O1

Scaffold Graph level:
CC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(C)C32)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: Ergostane steroids

NP-Likeness score: 3.108

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Chemical structure download