Summary

IMPPAT Phytochemical identifier: IMPHY010360

Phytochemical name: [(2S,3R,4S,5S,6R)-6-hydroxy-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate

Synonymous chemical names:
2,3,4,6-tetragalloyl-glucose

External chemical identifiers:
CID:49777225, ZINC:ZINC000095620068

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Chemical structure information

SMILES:
O[C@@H]1O[C@@H](COC(=O)c2cc(O)c(c(c2)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(47)52-9-22-27(54-31(48)11-3-16(37)24(44)17(38)4-11)28(55-32(49)12-5-18(39)25(45)19(40)6-12)29(34(51)53-22)56-33(50)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-46,51H,9H2/t22-,27+,28-,29-,34+/m0/s1

InChIKey:
RJINLRBSXMOGAQ-MXRHIPGXSA-N

DeepSMILES:
O[C@@H]O[C@@H]COC=O)cccO)ccc6)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[C@H](C)O, cC(=O)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCC1OCC(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(OCC1OCC(OC(O)C2CCCCC2)C(OC(O)C2CCCCC2)C1OC(O)C1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCC(CC(C)C2CCCCC2)C(CC(C)C2CCCCC2)C1CC(C)C1CCCCC1)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: 0.752

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Chemical structure download