Summary

IMPPAT Phytochemical identifier: IMPHY003490

Phytochemical name: Coumarin

Synonymous chemical names:
benzo-1,2-pyrone, coumarin, coumarins, cumarin, pygmaeoherin (coumarin)

External chemical identifiers:
CID:323, ChEMBL:CHEMBL6466, ChEBI:28794, ZINC:ZINC000000074709, FDASRS:A4VZ22K1WT, SureChEMBL:SCHEMBL6252, MolPort-000-881-054

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Chemical structure information

SMILES:
O=c1ccc2c(o1)cccc2

InChI:
InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H

InChIKey:
ZYGHJZDHTFUPRJ-UHFFFAOYSA-N

DeepSMILES:
O=ccccco6)cccc6

Functional groups:
c=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccccc2o1

Scaffold Graph/Node level:
OC1CCC2CCCCC2O1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 0.234

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Chemical structure download