Summary

IMPPAT Phytochemical identifier: IMPHY004144

Phytochemical name: 3-Hydroxystigmast-5-en-7-one

Synonymous chemical names:
3-beta-hydroxy-stigmast-5-en-7-one, 3beta hydroxytigmast-5-en-7-one, 7-keto-beta-sitosterol, 7-oxo-beta-sitosterol, 7-oxo-β-sitosterol, 7-oxositosterol

External chemical identifiers:
CID:160608, ChEMBL:CHEMBL254780, ZINC:ZINC000005925644, SureChEMBL:SCHEMBL12484619, MolPort-035-706-299

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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(=O)C=C2[C@]1(C)CC[C@@H](C2)O)C

InChI:
InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-25,27,30H,7-16H2,1-6H3/t19-,20-,22+,23-,24+,25+,27+,28+,29-/m1/s1

InChIKey:
ICFXJOAKQGDRCT-ZIHMWMKCSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2CCCCC2C2CCC3CCCC3C12

Scaffold Graph/Node level:
OC1CC2CCCCC2C2CCC3CCCC3C12

Scaffold Graph level:
CC1CC2CCCCC2C2CCC3CCCC3C12

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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: 2.765

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Chemical structure download