Summary

IMPPAT Phytochemical identifier: IMPHY008746

Phytochemical name: Guggulsterol III

Synonymous chemical names:
guggul sterol iii, guggulsterol iii

External chemical identifiers:
CID:101297675

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Chemical structure information

SMILES:
CC(CCCC([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)(O)C)C

InChI:
InChI=1S/C27H44O3/c1-17(2)7-6-12-27(5,30)24-9-8-20-19-16-23(29)22-15-18(28)10-13-25(22,3)21(19)11-14-26(20,24)4/h15,17,19-21,23-24,29-30H,6-14,16H2,1-5H3/t19-,20-,21-,23+,24-,25+,26-,27?/m0/s1

InChIKey:
IQZLWPXLGSECCB-NXQZYWFJSA-N

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

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cholestane steroids

NP-Likeness score: 2.669

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Chemical structure download