Summary

IMPPAT Phytochemical identifier: IMPHY008907

Phytochemical name: Guggulsterol I

Synonymous chemical names:
guggulsterol i

External chemical identifiers:
CID:101297673

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Chemical structure information

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

InChI:
InChI=1S/C27H44O4/c1-16(2)6-9-23(30)27(5,31)24-22(29)15-21-19-8-7-17-14-18(28)10-12-25(17,3)20(19)11-13-26(21,24)4/h14,16,19-24,29-31H,6-13,15H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,26+,27?/m1/s1

InChIKey:
OOTWVICJYKMZRC-YUHDYOHUSA-N

DeepSMILES:
CCCC[C@H]C[C@H][C@@H]O)C[C@@H][C@]5C)CC[C@H][C@H]6CCC=CC=O)CC[C@]%106C))))))))))))))))))O)C))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: Bile acids, alcohols and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cholestane steroids

NP-Likeness score: 2.55

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Chemical structure download