Summary

IMPPAT Phytochemical identifier: IMPHY003606

Phytochemical name: Quercetin 3-diglucoside

Synonymous chemical names:
quercetin-3-diglucoside

External chemical identifiers:
CID:10211337, ChEMBL:CHEMBL3103833, ZINC:ZINC000150594725

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Chemical structure information

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

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

InChIKey:
UTECWQIXBMWRRR-QXHWVZJPSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6)O))O))))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(OC2CCC(OC3CCCCO3)CO2)c(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCC(OC2CCCCO2)CO1

Scaffold Graph level:
CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCC(CC2CCCCC2)CC1

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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: 1.978

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Chemical structure download