Summary

IMPPAT Phytochemical identifier: IMPHY008877

Phytochemical name: Quercetin-3,5-diglucoside

Synonymous chemical names:
quercetin-3,5-diglucoside

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(cc(c3)O)O[C@@H]2O[C@H](CO)[C@H]([C@H]([C@H]2O)O)O)c2ccc(c(c2)O)O)[C@@H]([C@@H]([C@@H]1O)O)O

InChI:
InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-13-5-9(30)4-12-16(13)19(35)25(24(40-12)8-1-2-10(31)11(32)3-8)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20-,21-,22-,23-,26-,27+/m1/s1

InChIKey:
YOXWSUCVDVXAMX-MPPJEPTCSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occoccc6=O))cccc6)O)))O[C@@H]O[C@H]CO))[C@H][C@H][C@H]6O))O))O))))))))))cccccc6)O))O))))))))[C@@H][C@@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2cccc(OC3CCCCO3)c12

Scaffold Graph/Node level:
OC1C(OC2CCCCO2)C(C2CCCCC2)OC2CCCC(OC3CCCCO3)C21

Scaffold Graph level:
CC1C(CC2CCCCC2)C(C2CCCCC2)CC2CCCC(CC3CCCCC3)C21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 1.729

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Chemical structure download