Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID014699

Phytochemical name: 7-Hydroxy-5,4'-dimethoxy-8-methylisoflavone 7-O-rhamnoside

Synonymous chemical names:
7-hydroxy-5,4'-dimethoxy-8-methylisoflavone-7-rhamnoside, 7-hydroxy 5,4'-dimethoxy-8-methylisoflavone-7-rhamnoside

External chemical identifiers:
CID:CID_44257328

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Chemical structure information

SMILES:
COc1cc(O[C@@H]2OC(C)[C@@H]([C@@H](C2O)O)O)c(c2c1c(=O)c(co2)c1ccc(cc1)OC)C

InChI:
InChI=1S/C24H26O9/c1-11-16(33-24-22(28)21(27)19(25)12(2)32-24)9-17(30-4)18-20(26)15(10-31-23(11)18)13-5-7-14(29-3)8-6-13/h5-10,12,19,21-22,24-25,27-28H,1-4H3/t12?,19-,21-,22?,24-/m0/s1

InChIKey:
FBUPXHQDNXCVLC-XMUKAOGYSA-N

DeepSMILES:
COcccO[C@@H]OCC)[C@@H][C@@H]C6O))O))O))))))ccc6c=O)cco6))cccccc6))OC))))))))))C

Functional groups:
cOC, cO[C@@H](C)OC, CO, c=O, 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: 1.455

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Chemical structure download