Summary

IMPPAT Phytochemical identifier: IMPHY016374

Phytochemical name: 3-Methylcoumarin

Synonymous chemical names:
3-methyl coumarin, 3-methylcoumarin

External chemical identifiers:
CID:17130, ZINC:ZINC000000409720, FDASRS:9PCU0P29Z3, SureChEMBL:SCHEMBL30023

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Chemical structure information

SMILES:
O=c1oc2ccccc2cc1C

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

InChIKey:
VIIIJFZJKFXOGG-UHFFFAOYSA-N

DeepSMILES:
O=cocccccc6cc%10C

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: 0.192

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Chemical structure download