Summary

IMPPAT Phytochemical identifier: IMPHY011391

Phytochemical name: 1,2,3,6-Tetrakis-O-galloyl-beta-D-glucose

Synonymous chemical names:
1,2,3,6-tetra-o-galloyl-beta-d-glucose, 1,2,3,6-tetra-o-galloyl-β-d-glucose, 1,2,3,6-tetra-o-gallyol-beta-d-glucose, glucose,beta-d-,1,2,3,6-tetra-o-galloyl

External chemical identifiers:
CID:73178, ChEMBL:CHEMBL449947, ChEBI:17527, ZINC:ZINC000085540908, FDASRS:4648S0G699, SureChEMBL:SCHEMBL2370043, MolPort-001-741-384

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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]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O

InChI:
InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-27(47)28(54-31(49)11-3-16(37)24(44)17(38)4-11)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28+,29-,34+/m1/s1

InChIKey:
RATQVALKDAUZBW-XPMKZLBQSA-N

DeepSMILES:
O[C@@H][C@@H]COC=O)cccO)ccc6)O))O))))))))O[C@H][C@@H][C@H]6OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))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(OCC1CC(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)O1)c1ccccc1

Scaffold Graph/Node level:
OC(OCC1CC(OC(O)C2CCCCC2)C(OC(O)C2CCCCC2)C(OC(O)C2CCCCC2)O1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CC(CC(C)C2CCCCC2)C(CC(C)C2CCCCC2)C(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: 0.846

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Chemical structure download