Summary

IMPPAT Phytochemical identifier: IMPHY008754

Phytochemical name: Setariol

Synonymous chemical names:
setariol, setariol (4,14, 24-destrimethyl-7(8), 20(21)-diencycloeuphordane-3α, 14α, 26-triol)

External chemical identifiers:
CID:101626006

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Chemical structure information

SMILES:
OCC(CCCC(=C)[C@H]1CC[C@@]2([C@]1(C)CC[C@@]13C2=CC[C@@H]2[C@]3(C1)CC[C@H](C2)O)O)C

InChI:
InChI=1S/C27H42O3/c1-18(16-28)5-4-6-19(2)22-10-12-27(30)23-8-7-20-15-21(29)9-11-25(20)17-26(23,25)14-13-24(22,27)3/h8,18,20-22,28-30H,2,4-7,9-17H2,1,3H3/t18?,20-,21+,22+,24+,25+,26-,27+/m0/s1

InChIKey:
LHQZNTIWWWUEJH-CYXACVBLSA-N

DeepSMILES:
OCCCCCC=C)[C@H]CC[C@@][C@]5C)CC[C@]C6=CC[C@@H][C@]6C7)CC[C@H]C6)O)))))))))))))O)))))))))C

Functional groups:
C=C(C)C, CC=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCC3CCC23CC32CCCCC2C1

Scaffold Graph/Node level:
C1CC2CCC34CC35CCCCC5CCC4C2C1

Scaffold Graph level:
C1CC2CCC34CC35CCCCC5CCC4C2C1

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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: Hydroxysteroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cholestane steroids

NP-Likeness score: 3.257

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Chemical structure download