Summary

IMPPAT Phytochemical identifier: IMPHY010363

Phytochemical name: Coprosterol

Synonymous chemical names:
coprosterol

External chemical identifiers:
CID:221122, ChEMBL:CHEMBL2048325, ChEBI:89519, ZINC:ZINC000004404494, FDASRS:PPT67I3S74, SureChEMBL:SCHEMBL28410, MolPort-006-109-252

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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]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O)C)C

InChI:
InChI=1S/C27H48O/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/h18-25,28H,6-17H2,1-5H3/t19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1

InChIKey:
QYIXCDOBOSTCEI-NWKZBHTNSA-N

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

Functional groups:
CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

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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: 2.212

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Chemical structure download