Summary

IMPPAT Phytochemical identifier: IMPHY004200

Phytochemical name: 6beta-Hydroxystigmast-4-en-3-one

Synonymous chemical names:
6-beta-hydroxy-stigmast-4-en-3-one, 6beta-hydroxy-4-stigmasten-3-one, 6beta-hydroxy-stigmast-4-er-3-one, 6h-beta-hydroxy-4-stigmasten-3-one, 6β-hydroxystigmast-4-en-3-one

External chemical identifiers:
CID:9823926, ChEBI:69321, ZINC:ZINC000033970417, MolPort-039-052-422

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Chemical structure information

SMILES:
CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H](C2=CC(=O)CC[C@]12C)O)C

InChI:
InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-20,22-25,27,31H,7-15,17H2,1-6H3/t19-,20-,22+,23-,24+,25+,27-,28-,29-/m1/s1

InChIKey:
IWNCBADONFSAAW-NFVQQQKOSA-N

DeepSMILES:
CC[C@@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6C[C@H]C=CC=O)CC[C@]%106C)))))))O))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2CCC3C4CCCC4CCC3C2CC1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C4CCCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C4CCCC4CCC23)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: Stigmastanes and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Stigmastane steroids

NP-Likeness score: 2.679

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Chemical structure download