Summary

IMPPAT Phytochemical identifier: IMPHY000783

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

Synonymous chemical names:
1,2,3,6-trigalloylglucose, 1,2,3-tri-o-galloyl-beta-d-glucose, 1,3,6-tri-o-galloy-beta-glucose, 1,3,6-trigalloylglucose, gallotannin, gallotannins

External chemical identifiers:
CID:452707, ChEMBL:CHEMBL389895, ZINC:ZINC000028639308, FDASRS:O8718334XJ, SureChEMBL:SCHEMBL1004538, MolPort-001-741-806

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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)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)23(44-25(40)9-3-13(30)19(35)14(31)4-9)22(38)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:
RNKMOGIPOMVCHO-SJMVAQJGSA-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))))))))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)CC(OC(=O)c2ccccc2)O1)c1ccccc1

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

Scaffold Graph level:
CC(CCC1CC(CC(C)C2CCCCC2)CC(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: 1.076

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Chemical structure download