Summary

IMPPAT Phytochemical identifier: IMPHY009708

Phytochemical name: 4-Allylphenyl acetate

Synonymous chemical names:
chavicol acetate

External chemical identifiers:
CID:523825, ChEMBL:CHEMBL108937, ZINC:ZINC000021994919, SureChEMBL:SCHEMBL797506

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Chemical structure information

SMILES:
C=CCc1ccc(cc1)OC(=O)C

InChI:
InChI=1S/C11H12O2/c1-3-4-10-5-7-11(8-6-10)13-9(2)12/h3,5-8H,1,4H2,2H3

InChIKey:
AXHHVVBUOKYKJO-UHFFFAOYSA-N

DeepSMILES:
C=CCcccccc6))OC=O)C

Functional groups:
C=CC, cOC(C)=O

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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: Benzenoids

ClassyFire Class: Phenol esters

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.612

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Chemical structure download