Summary

IMPPAT Phytochemical identifier: IMPHY003412

Phytochemical name: 1,2,6-Trigalloylglucose

Synonymous chemical names:
1,2,6-tri-o-galloyl-beta-d-glucose, 1,2,6-tri-o-galloyl-glucose

External chemical identifiers:
CID:440308, ChEMBL:CHEMBL447974, ChEBI:27395, ZINC:ZINC000004096393, SureChEMBL:SCHEMBL2370653

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

InChI:
InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)22(38)23(44-25(40)9-3-13(30)19(35)14(31)4-9)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22+,23-,27+/m1/s1

InChIKey:
LLENXGNWVNSBQG-VFTFQOQOSA-N

DeepSMILES:
O[C@@H][C@@H]COC=O)cccO)ccc6)O))O))))))))O[C@H][C@@H][C@H]6O))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(OCC1CCC(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)O1)c1ccccc1

Scaffold Graph/Node level:
OC(OCC1CCC(OC(O)C2CCCCC2)C(OC(O)C2CCCCC2)O1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCC(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: 1.085

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Chemical structure download