Summary

IMPPAT Phytochemical identifier: IMPHY003474

Phytochemical name: 1,6-bis-O-galloyl-beta-D-glucose

Synonymous chemical names:
1,6-digalloylglucose-beta-d-pyranose-form, 1-6-di-galloyl-glucopyranose, 1-6-di-o-galloyl-beta-d-glucose, beta-d-1,6-di-o-galloylglucose

External chemical identifiers:
CID:440221, ChEMBL:CHEMBL522251, ChEBI:15723, ZINC:ZINC000004096316, SureChEMBL:SCHEMBL10379318

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Chemical structure information

SMILES:
O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]([C@H]1O)O)OC(=O)c1cc(O)c(c(c1)O)O

InChI:
InChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(30)32-5-12-15(27)16(28)17(29)20(33-12)34-19(31)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-29H,5H2/t12-,15-,16+,17-,20+/m1/s1

InChIKey:
LYGRISUQIZNHGM-IVABAYMNSA-N

DeepSMILES:
O[C@@H][C@@H]COC=O)cccO)ccc6)O))O))))))))O[C@H][C@@H][C@H]6O))O))OC=O)cccO)ccc6)O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCC1CCCC(OC(=O)c2ccccc2)O1)c1ccccc1

Scaffold Graph/Node level:
OC(OCC1CCCC(OC(O)C2CCCCC2)O1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCCC(CC(C)C2CCCCC2)C1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Tannins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Gallotannins

NP-Likeness score: 1.344

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Chemical structure download