Summary

IMPPAT Phytochemical identifier: IMPHY009968

Phytochemical name: Eugenyl valerate

Synonymous chemical names:
eugenyl valerate

External chemical identifiers:
CID:54299705, ChEMBL:CHEMBL4175181, ZINC:ZINC000121563503, SureChEMBL:SCHEMBL11613528

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Chemical structure information

SMILES:
CCCCC(=O)Oc1ccc(cc1OC)CC=C

InChI:
InChI=1S/C15H20O3/c1-4-6-8-15(16)18-13-10-9-12(7-5-2)11-14(13)17-3/h5,9-11H,2,4,6-8H2,1,3H3

InChIKey:
SDIIJSQTFOIQRD-UHFFFAOYSA-N

DeepSMILES:
CCCCC=O)Occcccc6OC))))CC=C

Functional groups:
C=CC, cOC, 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: 0.285

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Chemical structure download