Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID010711

Phytochemical name: 6''-O-Acetylgenistin

Synonymous chemical names:
"6'-o-acetyl-genistin, Genistin'6""-O-acetyl"

External chemical identifiers:
CID:CID_5315831, ZINC:ZINC000015657766, FDASRS:TM9DKF05SX

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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)O

InChI:
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/s1

InChIKey:
DXWGBJJLEDQBKS-LDBVRRDLSA-N

DeepSMILES:
CC=O)OC[C@H]O[C@@H]OcccO)ccc6)occc6=O))cccccc6))O))))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, COC(C)=O, cO[C@@H](C)OC, cO, coc, c=O

Link to spectral information:
MSBNK-MSSJ-MSJ00947, MSBNK-MSSJ-MSJ00950, MSBNK-MSSJ-MSJ00949, MSBNK-MSSJ-MSJ00948, MSBNK-MSSJ-MSJ00946, MSBNK-MSSJ-MSJ00940, MSBNK-MSSJ-MSJ00944, MSBNK-MSSJ-MSJ00943, MSBNK-MSSJ-MSJ00942, MSBNK-MSSJ-MSJ00941, MSBNK-MSSJ-MSJ00945

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2cc(OC3CCCCO3)ccc12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CC(OC3CCCCO3)CCC21

Scaffold Graph level:
CC1C(C2CCCCC2)CCC2CC(CC3CCCCC3)CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire 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

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Chemical structure download