Summary

IMPPAT Phytochemical identifier: IMPHY005796

Phytochemical name: 2,4,6-Tri-O-galloyl-D-glucose

Synonymous chemical names:
2,4,6-tri-o-galloyl-d-glucose, 2,4,6-tri-o-galloylglucose

External chemical identifiers:
CID:194754, SureChEMBL:SCHEMBL6763222

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Chemical structure information

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

InChI:
InChI=1S/C27H24O18/c28-7-19(44-26(41)10-3-14(31)21(37)15(32)4-10)23(39)24(45-27(42)11-5-16(33)22(38)17(34)6-11)18(35)8-43-25(40)9-1-12(29)20(36)13(30)2-9/h1-7,18-19,23-24,29-39H,8H2/t18-,19+,23-,24-/m1/s1

InChIKey:
LPHKXVRBKUUXIA-RKGYPADOSA-N

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

Functional groups:
CC=O, CO, cC(=O)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCCC(CCOC(=O)c1ccccc1)OC(=O)c1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(OCCC(CCOC(O)C1CCCCC1)OC(O)C1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CCCC(CCCC(C)C1CCCCC1)CC(C)C1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Gallotannins

NP-Likeness score: 0.666

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Chemical structure download