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
Chemical structure information
SMILES:
O=C1CCc2c(O1)cccc2InChI:
InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2InChIKey:
VMUXSMXIQBNMGZ-UHFFFAOYSA-NDeepSMILES:
O=CCCccO6)cccc6Functional groups:
cOC(C)=O
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1CCc2ccccc2O1Scaffold Graph/Node level:
OC1CCC2CCCCC2O1Scaffold Graph level:
CC1CCC2CCCCC2C1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Phenylpropanoids and polyketidesClassyFire Class: 3,4-dihydrocoumarins
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP-Likeness score: 0.801
Chemical structure download