Summary

IMPPAT Phytochemical identifier: IMPHY002174

Phytochemical name: Guggulsterol IV

Synonymous chemical names:
guggulsterol iv

External chemical identifiers:
CID:101297585, ZINC:ZINC000118922856

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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(=O)[C@@]2([C@]1(C)CCC(=O)C2)O)C)C

InChI:
InChI=1S/C27H44O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-18,20-23,30H,6-16H2,1-5H3/t18-,20+,21-,22+,23+,25-,26-,27+/m1/s1

InChIKey:
GVAODFIKHWYQPE-ADNBUJSVSA-N

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

Functional groups:
CC(C)=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(C1)C(=O)CC1C3CCCC3CCC21

Scaffold Graph/Node level:
OC1CCC2C(C1)C(O)CC1C3CCCC3CCC21

Scaffold Graph level:
CC1CCC2C(C1)C(C)CC1C3CCCC3CCC21

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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: 2.379

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Chemical structure download