Summary
SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/C(=O)c2ccc(cc2O)O)[C@@H]([C@H]([C@@H]1O)O)OInChI: InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-5-1-11(2-6-13)3-8-15(24)14-7-4-12(23)9-16(14)25/h1-9,17-23,25-28H,10H2/b8-3+/t17-,18-,19+,20-,21-/m1/s1InChIKey: YNWXJFQOCHMPCK-LXGDFETPSA-N
DeepSMILES: OC[C@H]O[C@@H]Occcccc6))/C=C/C=O)cccccc6O)))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O
Scaffold Graph/Node/Bond level: O=C(C=Cc1ccc(OC2CCCCO2)cc1)c1ccccc1
Scaffold Graph/Node level: OC(CCC1CCC(OC2CCCCO2)CC1)C1CCCCC1
Scaffold Graph level: CC(CCC1CCC(CC2CCCCC2)CC1)C1CCCCC1
Functional groups: CO; c/C=C/C(c)=O; cO; cO[C@@H](C)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketidesClassyFire Class: Flavonoids
ClassyFire Subclass: Flavonoid glycosides
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Flavonoids
NP Classifier Class: Chalcones
Synonymous chemical names:isoliquiritin, liquiritin, iso
External chemical identifiers:CID:5318591; ChEMBL:CHEMBL599763; ChEBI:80839; ZINC:ZINC000033832004; FDASRS:2Y348H1V4W; SureChEMBL:SCHEMBL676338; MolPort-001-742-630
Chemical structure download