Summary

IMPPAT Phytochemical identifier: IMPHY014557

Phytochemical name: 2,4,6-Tri-O-galloyl-beta-gulucose

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

External chemical identifiers:
CID:101460799, ZINC:ZINC000238765487, SureChEMBL:SCHEMBL20475018

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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)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(38)42-7-17-22(44-25(39)9-3-13(30)19(35)14(31)4-9)21(37)23(27(41)43-17)45-26(40)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-37,41H,7H2/t17-,21+,22-,23-,27-/m1/s1

InChIKey:
LMYPJDRBDUBCIH-RVCQYGEOSA-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))))))))O))OC=O)cccO)ccc6)O))O

Functional groups:
CO, 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)CC1OC(=O)c1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(OCC1OCC(OC(O)C2CCCCC2)CC1OC(O)C1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCC(CC(C)C2CCCCC2)CC1CC(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: 0.992

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Chemical structure download