Summary
IMPPAT Phytochemical identifier: IMPHY004956
Phytochemical name: 6''-O-Acetylgenistin
Synonymous chemical names:6'-o-acetyl-genistin, genistin'6"-o-acetyl
External chemical identifiers:CID:5315831, ZINC:ZINC000015657766, FDASRS:TM9DKF05SX
Chemical structure information
SMILES:
CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)occ(c3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)OInChI:
InChI=1S/C23H22O11/c1-10(24)31-9-17-20(28)21(29)22(30)23(34-17)33-13-6-15(26)18-16(7-13)32-8-14(19(18)27)11-2-4-12(25)5-3-11/h2-8,17,20-23,25-26,28-30H,9H2,1H3/t17-,20-,21+,22-,23-/m1/s1InChIKey:
DXWGBJJLEDQBKS-LDBVRRDLSA-NDeepSMILES:
CC=O)OC[C@H]O[C@@H]OcccO)ccc6)occc6=O))cccccc6))O))))))))))))))[C@@H][C@H][C@@H]6O))O))OFunctional groups:
CO, COC(C)=O, c=O, cO, cO[C@@H](C)OC, coc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2cc(OC3CCCCO3)ccc12Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CC(OC3CCCCO3)CCC21Scaffold Graph level:
CC1C(C2CCCCC2)CCC2CC(CC3CCCCC3)CCC21
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Phenylpropanoids and polyketidesClassyFire Class: Isoflavonoids
ClassyFire Subclass: Isoflavonoid o-glycosides
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Isoflavonoids
NP Classifier Class: Isoflavones
NP-Likeness score: 1.898
Chemical structure download