Summary

IMPPAT Phytochemical identifier: IMPHY005645

Phytochemical name: Daidzein-4,7-diglucoside

Synonymous chemical names:
4, 7-di-o-beta-d-glucopyranoside-4, 7-dihydroxyisoflavone, daidzein-4',7-diglucoside

External chemical identifiers:
CID:171292, ZINC:ZINC000085492150, MolPort-046-790-398

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc(cc2)c2coc3c(c2=O)ccc(c3)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C27H30O14/c28-8-17-20(31)22(33)24(35)26(40-17)38-12-3-1-11(2-4-12)15-10-37-16-7-13(5-6-14(16)19(15)30)39-27-25(36)23(34)21(32)18(9-29)41-27/h1-7,10,17-18,20-29,31-36H,8-9H2/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1

InChIKey:
VWEWSCDQMVNOJP-IPOZFMEPSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6))ccoccc6=O))cccc6)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccc(OC3CCCCO3)cc2)coc2cc(OC3CCCCO3)ccc12

Scaffold Graph/Node level:
OC1C(C2CCC(OC3CCCCO3)CC2)COC2CC(OC3CCCCO3)CCC21

Scaffold Graph level:
CC1C(C2CCC(CC3CCCCC3)CC2)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: 1.032

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Chemical structure download