Summary

IMPPAT Phytochemical identifier: IMPHY006113

Phytochemical name: [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl] 3,4,5-trihydroxybenzoate

Synonymous chemical names:
quercetin-3-o-2-o-galloyl-beta-d-glucopyranoside

External chemical identifiers:
CID:5480249, ChEMBL:CHEMBL459260, ZINC:ZINC000042804266, MolPort-039-052-294

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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)O)OC(=O)c1cc(O)c(c(c1)O)O

InChI:
InChI=1S/C28H24O16/c29-8-18-21(37)23(39)26(43-27(40)10-4-15(34)20(36)16(35)5-10)28(42-18)44-25-22(38)19-14(33)6-11(30)7-17(19)41-24(25)9-1-2-12(31)13(32)3-9/h1-7,18,21,23,26,28-37,39H,8H2/t18-,21-,23+,26-,28+/m1/s1

InChIKey:
PXGWEUQZDRUMRE-KQOASZHBSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCCOC1Oc1c(-c2ccccc2)oc2ccccc2c1=O)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CCCOC1OC1C(O)C2CCCCC2OC1C1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CC1CCCCC1CC1C(C)C2CCCCC2CC1C1CCCCC1)C1CCCCC1

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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: 1.938

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Chemical structure download