Summary

IMPPAT Phytochemical identifier: IMPHY008984

Phytochemical name: Biochanin-7-glucoside

Synonymous chemical names:
biochanin-7-glucoside

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/C22H24O10/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/h2-7,13,16,19-24,26-28H,8-9H2,1H3/t13?,16-,19-,20-,21-,22-/m1/s1

InChIKey:
LDIPBJAHMYDBEB-GJPWLPLPSA-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, cC(C)=O, cO, cOC, cO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccc(OC3CCCCO3)cc2OCC1c1ccccc1

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: Isoflavanones

NP-Likeness score: 1.922

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Chemical structure download