Summary

IMPPAT Phytochemical identifier: IMPHY008978

Phytochemical name: biochanin A 7-O-beta-D-glucoside

Synonymous chemical names:
biochanin a 7-glucoside, biochanin a-7-o-glucoside, biochanin-a-7-o-glucoside, sissostrin, sissotrin, sissotrin (biochanin a-7- glucoside)

External chemical identifiers:
CID:5280781, ChEMBL:CHEMBL3426809, ChEBI:28751, ZINC:ZINC000004096693, FDASRS:2F2SK16U1X, MolPort-001-740-607

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)occ(c3=O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1

InChIKey:
LFEUICHQZGNOHD-RECXWPGBSA-N

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

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

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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: 1.736

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Chemical structure download