Summary

IMPPAT Phytochemical identifier: IMPHY007554

Phytochemical name: Guggulsterol V

Synonymous chemical names:
guggulsterol v

External chemical identifiers:
CID:9981824, ChEMBL:CHEMBL1825076, ZINC:ZINC000013407586

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

InChI:
InChI=1S/C29H50O4/c1-18(2)8-7-9-19(3)23-10-11-24-22-16-26(33-20(4)30)29(32)17-21(31)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-19,21-26,31-32H,7-17H2,1-6H3/t19-,21+,22+,23-,24+,25+,26-,27-,28-,29+/m1/s1

InChIKey:
ZAEXAXAPTAFPCD-BSMCXZHXSA-N

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

Functional groups:
CC(=O)OC, 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: 2.56

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Chemical structure download