Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001457

Phytochemical name: Dillapiol

Synonymous chemical names:
dill-apiole, dill apiole, dill apiol, Dillapiol, dillapiol, Dill apiole, dillapiole

External chemical identifiers:
CID:CID_10231, ChEMBL:CHEMBL470874, ChEBI:CHEBI:70453, ZINC:ZINC000000057585, FDASRS:438CJQ562D, SureChEMBL:SCHEMBL310992, MolPort-002-746-350

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Chemical structure information

SMILES:
C=CCc1cc2OCOc2c(c1OC)OC

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

InChIKey:
LIKYNOPXHGPMIH-UHFFFAOYSA-N

DeepSMILES:
C=CCcccOCOc5cc9OC)))OC

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: 0.903

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Chemical structure download