Summary

IMPPAT Phytochemical identifier: IMPHY014526

Phytochemical name: Withanolide 1

Synonymous chemical names:
withanolide 1

External chemical identifiers:
CID:101005224

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Chemical structure information

SMILES:
CC(=O)OC1[C@H]2[C@@H]3CC[C@@H]([C@@]3(C)CC[C@@H]2[C@@]2([C@@]3([C@H]1O3)C(O)C=CC2=O)C)[C@]([C@H]1CC(=C(C(=O)O1)C)C)(O)C

InChI:
InChI=1S/C30H40O8/c1-14-13-22(37-26(34)15(14)2)29(6,35)19-8-7-17-23-18(11-12-27(17,19)4)28(5)20(32)9-10-21(33)30(28)25(38-30)24(23)36-16(3)31/h9-10,17-19,21-25,33,35H,7-8,11-13H2,1-6H3/t17-,18-,19-,21?,22+,23-,24?,25-,27-,28-,29+,30-/m0/s1

InChIKey:
SHUUIGOWNXWQBK-RFPVSNSDSA-N

DeepSMILES:
CC=O)OC[C@H][C@@H]CC[C@@H][C@@]5C)CC[C@@H]9[C@@][C@@][C@H]%13O3))CO)C=CC6=O))))))C))))))[C@][C@H]CC=CC=O)O6))C))C))))O)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC(CC2CCC3C2CCC2C3CC3OC34CC=CC(=O)C24)O1

Scaffold Graph/Node level:
OC1CCCC(CC2CCC3C2CCC2C3CC3OC34CCCC(O)C24)O1

Scaffold Graph level:
CC1CCCC(CC2CCC3C2CCC2C3CC3CC34CCCC(C)C24)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: 3.605

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Chemical structure download