Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006799

Phytochemical name: Genistin

Synonymous chemical names:
genistin, genistein-7-0-glucoside, glucoside of genistein, Genistin, Genistein-7-0-glucoside

External chemical identifiers:
CID:CID_5281377, ChEMBL:CHEMBL486625, ChEBI:CHEBI:27514, ZINC:ZINC000004097913, FDASRS:1POG3SCN5T, SureChEMBL:SCHEMBL62148, MolPort-001-740-608

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Chemical structure information

SMILES:
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/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1

InChIKey:
ZCOLJUOHXJRHDI-CMWLGVBASA-N

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

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

Link to spectral information:
MSBNK-MSSJ-MSJ00957, MSBNK-MSSJ-MSJ00958, MSBNK-MSSJ-MSJ00959, MSBNK-MSSJ-MSJ00964, MSBNK-MSSJ-MSJ00962, MSBNK-MSSJ-MSJ00961, MSBNK-MSSJ-MSJ00963, MSBNK-MSSJ-MSJ00956, MSBNK-MSSJ-MSJ00960, MSBNK-MSSJ-MSJ00955, MSBNK-BS-BS003065, MSBNK-MSSJ-MSJ00953, MSBNK-MSSJ-MSJ00952, MSBNK-MSSJ-MSJ00951, MSBNK-BS-BS003066, MSBNK-BS-BS003064, MSBNK-BS-BS003063, MSBNK-BS-BS003062, MSBNK-BS-BS003061, MSBNK-MSSJ-MSJ00954

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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: 1.932

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Chemical structure download