Summary

IMPPAT Phytochemical identifier: IMPHY004587

Phytochemical name: Genistein 8-C-glucoside

Synonymous chemical names:
8-glucopyranosyl-3,4,7,-trihydroxyisoflavone, genistein-8-c-glucoside

External chemical identifiers:
CID:5281757, ChEMBL:CHEMBL1945734, ChEBI:5304, ZINC:ZINC000004098718, SureChEMBL:SCHEMBL15241300, MolPort-046-836-932

---

Chemical structure information

SMILES:
OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1occ(c2=O)c1ccc(cc1)O)O

InChI:
InChI=1S/C21H20O10/c22-6-13-17(27)18(28)19(29)21(31-13)15-12(25)5-11(24)14-16(26)10(7-30-20(14)15)8-1-3-9(23)4-2-8/h1-5,7,13,17-19,21-25,27-29H,6H2/t13-,17-,18+,19-,21+/m1/s1

InChIKey:
HIWJJOYYZFELEZ-FFYOZGDPSA-N

DeepSMILES:
OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cccc6occc6=O))cccccc6))O))))))))))O

Functional groups:
CO, COC, c=O, cO, coc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2c(C3CCCCO3)cccc12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2C(C3CCCCO3)CCCC12

Scaffold Graph level:
CC1C(C2CCCCC2)CCC2C(C3CCCCC3)CCCC12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflavonoid c-glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.968

---

Chemical structure download