Summary
IMPPAT Phytochemical identifier: IMPHY011518
Phytochemical name: Esculetin
Synonymous chemical names:6,7-dihydroxy-coumarin, 6,7-dihydroxycoumarin, 6,7-dihydroxycoumarin (aesculetin), 67-dihydroxycoumarin, aesculetin, esculetin
External chemical identifiers:CID:5281416, ChEMBL:CHEMBL244743, ChEBI:490095, ZINC:ZINC000000057908, FDASRS:SM2XD6V944, SureChEMBL:SCHEMBL24641, MolPort-000-709-311
Chemical structure information
SMILES:
O=c1ccc2c(o1)cc(c(c2)O)OInChI:
InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11HInChIKey:
ILEDWLMCKZNDJK-UHFFFAOYSA-NDeepSMILES:
O=ccccco6)cccc6)O))OFunctional groups:
c=O, cO, coc
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: Coumarins and derivatives
ClassyFire Subclass: Hydroxycoumarins
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Coumarins
NP Classifier Class: Simple coumarins
NP-Likeness score: 1.028
Chemical structure download