Summary
IMPPAT Phytochemical identifier: IMPHY005876
Phytochemical name: Licoisoflavone B
Synonymous chemical names:lico isoflavone b, licoisoflavone b
External chemical identifiers:CID:5481234, ChEMBL:CHEMBL463741, ZINC:ZINC000005762063, FDASRS:LR156FQ2XS, MolPort-046-158-408
Chemical structure information
SMILES:
Oc1cc(O)c2c(c1)occ(c2=O)c1ccc2c(c1O)C=CC(O2)(C)CInChI:
InChI=1S/C20H16O6/c1-20(2)6-5-12-15(26-20)4-3-11(18(12)23)13-9-25-16-8-10(21)7-14(22)17(16)19(13)24/h3-9,21-23H,1-2H3InChIKey:
KIZPADOTOCPASX-UHFFFAOYSA-NDeepSMILES:
OcccO)ccc6)occc6=O))cccccc6O))C=CCO6)C)CFunctional groups:
c=O, cC=CC, cO, cOC, coc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=c1c(-c2ccc3c(c2)C=CCO3)coc2ccccc12Scaffold Graph/Node level:
OC1C(C2CCC3OCCCC3C2)COC2CCCCC21Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCC2CCCCC2C1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Phenylpropanoids and polyketidesClassyFire Class: Isoflavonoids
ClassyFire Subclass: Pyranoisoflavonoids
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Isoflavonoids
NP Classifier Class: Isoflavones
NP-Likeness score: 2.4
Chemical structure download