Summary

IMPPAT Phytochemical identifier: IMPHY011558

Phytochemical name: Apiole

Synonymous chemical names:
apiol, apiole, parsley apiole

External chemical identifiers:
CID:10659, ChEMBL:CHEMBL1560118, ChEBI:70353, ZINC:ZINC000000000048, FDASRS:QQ67504PXO, SureChEMBL:SCHEMBL497412, MolPort-001-784-597

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Chemical structure information

SMILES:
C=CCc1cc(OC)c2c(c1OC)OCO2

InChI:
InChI=1S/C12H14O4/c1-4-5-8-6-9(13-2)11-12(10(8)14-3)16-7-15-11/h4,6H,1,5,7H2,2-3H3

InChIKey:
QQRSPHJOOXUALR-UHFFFAOYSA-N

DeepSMILES:
C=CCcccOC))ccc6OC)))OCO5

Functional groups:
C=CC, c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)OCO2

Scaffold Graph/Node level:
C1CCC2OCOC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzodioxoles

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.951

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Chemical structure download