Summary
SMILES: OC[C@H]1Oc2cc(ccc2O[C@@H]1c1ccc(c(c1)OC)O)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)OInChI: InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-18-7-12(3-5-16(18)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25+/m1/s1InChIKey: FDQAOULAVFHKBX-YFJHUXEUSA-N
DeepSMILES: OC[C@H]Occcccc6O[C@@H]%10cccccc6)OC)))O))))))))))[C@@H]OcccO)ccc6C=O)[C@@H]%10O))))O
Scaffold Graph/Node/Bond level: O=C1CC(c2ccc3c(c2)OCC(c2ccccc2)O3)Oc2ccccc21
Scaffold Graph/Node level: OC1CC(C2CCC3OC(C4CCCCC4)COC3C2)OC2CCCCC12
Scaffold Graph level: CC1CC(C2CCC3CC(C4CCCCC4)CCC3C2)CC2CCCCC12
Functional groups: CO; cC(C)=O; cO; cOC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lignans, neolignans and related compoundsClassyFire Class: Flavonolignans
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Lignans|Flavonoids
NP Classifier Class: Dihydroflavonols|Flavonolignans
Synonymous chemical names:isosilybin
External chemical identifiers:CID:40429053; ZINC:ZINC000002572533
Chemical structure download