Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017956

Phytochemical name: Cholest-4-en-3-one

Synonymous chemical names:
Cholest-4-en-3-one

External chemical identifiers:
CID:CID_91477, ChEMBL:CHEMBL63243, ChEBI:CHEBI:16175, ZINC:ZINC000100060554, FDASRS:7T94NHD99C, SureChEMBL:SCHEMBL55896, Molport-000-146-137|Molport-003-940-820

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Chemical structure information

SMILES:
CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C)C

InChI:
InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1

InChIKey:
NYOXRYYXRWJDKP-GYKMGIIDSA-N

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

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

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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: Cholestane steroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cholestane steroids

NP-Likeness score: 2.22

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Chemical structure download