Summary

IMPPAT Phytochemical identifier: IMPHY015084

Phytochemical name: Quercetin 3-O-(6''-galloyl)-beta-D-glucopyranoside

Synonymous chemical names:
tellimoside

External chemical identifiers:
CID:9830456, ChEMBL:CHEMBL499432, ZINC:ZINC000049889038, MolPort-046-790-433

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Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O

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

InChIKey:
FMQQLXJREAGPHS-OAYLZIFXSA-N

DeepSMILES:
OcccO)ccc6)occc6=O))O[C@@H]O[C@H]COC=O)cccO)ccc6)O))O))))))))[C@H][C@@H][C@H]6O))O))O)))))))cccccc6)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(OCC1CCCC(Oc2c(-c3ccccc3)oc3ccccc3c2=O)O1)c1ccccc1

Scaffold Graph/Node level:
OC(OCC1CCCC(OC2C(O)C3CCCCC3OC2C2CCCCC2)O1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCCC(CC2C(C)C3CCCCC3CC2C2CCCCC2)C1)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: 1.75

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Chemical structure download