Summary

IMPPAT Phytochemical identifier: IMPHY008089

Phytochemical name: (4E)-8-[(2R,3S)-3-heptyloxiran-2-yl]octa-1,4-dien-6-yn-3-ol

Synonymous chemical names:
ginsenoyne i

External chemical identifiers:
CID:101625116

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Chemical structure information

SMILES:
CCCCCCC[C@@H]1O[C@@H]1CC#C/C=C/C(C=C)O

InChI:
InChI=1S/C17H26O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h4,9,12,15-18H,2-3,5-7,10,13-14H2,1H3/b12-9+/t15?,16-,17+/m0/s1

InChIKey:
AOXSLJSDFVRCQA-RCWAPVLCSA-N

DeepSMILES:
CCCCCCC[C@@H]O[C@@H]3CC#C/C=C/CC=C))O

Functional groups:
C=CC, CC#C/C=C/C, CO, C[C@@H]1O[C@@H]1C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CO1

Scaffold Graph/Node level:
C1CO1

Scaffold Graph level:
C1CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty alcohols

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Oxygenated hydrocarbons

NP-Likeness score: 2.095

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Chemical structure download