Summary

IMPPAT Phytochemical identifier: IMPHY014328

Phytochemical name: 4-Hydroxy-trans-cinnamic acid icosyl ester

Synonymous chemical names:
eicosyl p-coumarate

External chemical identifiers:
CID:15139446, ChEMBL:CHEMBL3588946, ZINC:ZINC000059045912, SureChEMBL:SCHEMBL21001200

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(cc1)O

InChI:
InChI=1S/C29H48O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-32-29(31)25-22-27-20-23-28(30)24-21-27/h20-25,30H,2-19,26H2,1H3/b25-22+

InChIKey:
NTXQDNOGQGBPCH-YYDJUVGSSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCCCCCOC=O)/C=C/cccccc6))O

Functional groups:
c/C=C/C(=O)OC, cO

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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: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamic acids and derivatives

ClassyFire Subclass: Hydroxycinnamic acids and derivatives

NP-Likeness score: 0.389

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Chemical structure download