Summary

IMPPAT Phytochemical identifier: IMPHY007150

Phytochemical name: 3,4-Dihydrocoumarin

Synonymous chemical names:
3,4-dihydro-2h-1-benzopyran-2-one,, 3,4-dihydrocoumarin, dih ydrocoumarin, dihydrocoumarin, melilotin

External chemical identifiers:
CID:660, ChEMBL:CHEMBL89306, ChEBI:16151, ZINC:ZINC000005934751, FDASRS:NM5K1Y1BT2, SureChEMBL:SCHEMBL28795, MolPort-000-824-513

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Chemical structure information

SMILES:
O=C1CCc2c(O1)cccc2

InChI:
InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2

InChIKey:
VMUXSMXIQBNMGZ-UHFFFAOYSA-N

DeepSMILES:
O=CCCccO6)cccc6

Functional groups:
cOC(C)=O

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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: 3,4-dihydrocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.801

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Chemical structure download