Summary

IMPPAT Phytochemical identifier: IMPHY013389

Phytochemical name: Biochanin A 7-O-rutinoside

Synonymous chemical names:
biochanin a 7-o-rutinoside

External chemical identifiers:
CID:44257289

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Chemical structure information

SMILES:
COc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O[C@@H]1OC(CO[C@@H]2OC(C)[C@@H](C([C@@H]2O)O)O)[C@H]([C@@H](C1O)O)O

InChI:
InChI=1S/C28H32O14/c1-11-20(30)23(33)25(35)27(40-11)39-10-18-22(32)24(34)26(36)28(42-18)41-14-7-16(29)19-17(8-14)38-9-15(21(19)31)12-3-5-13(37-2)6-4-12/h3-9,11,18,20,22-30,32-36H,10H2,1-2H3/t11?,18?,20-,22+,23?,24-,25-,26?,27+,28+/m0/s1

InChIKey:
WWSNSDWQADMAJB-BUYITTQCSA-N

DeepSMILES:
COcccccc6))ccoccc6=O))cO)ccc6)O[C@@H]OCCO[C@@H]OCC)[C@@H]C[C@@H]6O))O))O)))))))[C@H][C@@H]C6O))O))O

Functional groups:
CO, CO[C@H](C)OC, 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(OC3CCCC(COC4CCCCO4)O3)ccc12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CC(OC3CCCC(COC4CCCCO4)O3)CCC21

Scaffold Graph level:
CC1C(C2CCCCC2)CCC2CC(CC3CCCC(CCC4CCCCC4)C3)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: 1.687

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Chemical structure download