Summary

IMPPAT Phytochemical identifier: IMPHY000992

Phytochemical name: O-ethylbakuchiol

Synonymous chemical names:
o-ethylbakuchiol

External chemical identifiers:
CID:44229629, ChEMBL:CHEMBL260776, ZINC:ZINC000029051567

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Chemical structure information

SMILES:
CCOc1ccc(cc1)/C=C/[C@@](CCC=C(C)C)(C=C)C

InChI:
InChI=1S/C20H28O/c1-6-20(5,15-8-9-17(3)4)16-14-18-10-12-19(13-11-18)21-7-2/h6,9-14,16H,1,7-8,15H2,2-5H3/b16-14+/t20-/m1/s1

InChIKey:
YMUXTTVGTPYRPO-KETLNSEPSA-N

DeepSMILES:
CCOcccccc6))/C=C/[C@@]CCC=CC)C)))))C=C))C

Functional groups:
C=CC, CC=C(C)C, c/C=C/C, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 1.108

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Chemical structure download