Summary
IMPPAT Phytochemical identifier: IMPHY005568
Phytochemical name: Daphnoretin
Synonymous chemical names:c19h12o7, daphnoretin
External chemical identifiers:CID:5281406, ChEMBL:CHEMBL508494, ChEBI:4324, ZINC:ZINC000000689683, FDASRS:1A7Q3KY3LH, SureChEMBL:SCHEMBL13784417, MolPort-002-532-429
Chemical structure information
SMILES:
COc1cc2cc(Oc3ccc4c(c3)oc(=O)cc4)c(=O)oc2cc1OInChI:
InChI=1S/C19H12O7/c1-23-16-6-11-7-17(19(22)26-15(11)9-13(16)20)24-12-4-2-10-3-5-18(21)25-14(10)8-12/h2-9,20H,1H3InChIKey:
JRHMMVBOTXEHGJ-UHFFFAOYSA-NDeepSMILES:
COcccccOcccccc6)oc=O)cc6))))))))))c=O)oc6cc%10OFunctional groups:
c=O, cO, cOC, cOc, coc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=c1ccc2ccc(Oc3cc4ccccc4oc3=O)cc2o1Scaffold Graph/Node level:
OC1CCC2CCC(OC3CC4CCCCC4OC3O)CC2O1Scaffold Graph level:
CC1CCC2CCC(CC3CC4CCCCC4CC3C)CC2C1
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: 0.723
Chemical structure download
