Summary

IMPPAT Phytochemical identifier: IMPHY001923

Phytochemical name: 4-Methylcoumarin

Synonymous chemical names:
4-methyl coumarin, 4-methylcoumarin

External chemical identifiers:
CID:11833, ChEMBL:CHEMBL12279, ZINC:ZINC000000300858, FDASRS:2YZ8R79U9H, SureChEMBL:SCHEMBL66891, MolPort-000-881-536

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Chemical structure information

SMILES:
O=c1cc(C)c2c(o1)cccc2

InChI:
InChI=1S/C10H8O2/c1-7-6-10(11)12-9-5-3-2-4-8(7)9/h2-6H,1H3

InChIKey:
PSGQCCSGKGJLRL-UHFFFAOYSA-N

DeepSMILES:
O=cccC)cco6)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: -0.32

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Chemical structure download