Summary
IMPPAT Phytochemical identifier: IMPHY004595
Phytochemical name: Licoisoflavone A
Synonymous chemical names:licoisoflavone, licoisoflavone a, phaseoluteone
External chemical identifiers:CID:5281789, ChEMBL:CHEMBL4061300, ChEBI:28620, ZINC:ZINC000005158963, FDASRS:6O34S2M9VL, SureChEMBL:SCHEMBL5614024, MolPort-042-624-483
Chemical structure information
SMILES:
CC(=CCc1c(O)ccc(c1O)c1coc2c(c1=O)c(O)cc(c2)O)CInChI:
InChI=1S/C20H18O6/c1-10(2)3-4-13-15(22)6-5-12(19(13)24)14-9-26-17-8-11(21)7-16(23)18(17)20(14)25/h3,5-9,21-24H,4H2,1-2H3InChIKey:
KCUZCRLRQVRBBV-UHFFFAOYSA-NDeepSMILES:
CC=CCccO)cccc6O))ccoccc6=O))cO)ccc6)O))))))))))))))))CFunctional groups:
CC=C(C)C, c=O, cO, coc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2ccccc12Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CCCCC21Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCCCC1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Phenylpropanoids and polyketidesClassyFire Class: Isoflavonoids
ClassyFire Subclass: Isoflav-2-enes
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Isoflavonoids
NP Classifier Class: Isoflavones
NP-Likeness score: 2.064
Chemical structure download