Summary

IMPPAT Phytochemical identifier: IMPHY014361

Phytochemical name: 2,3-di-O-galloyl--d-glucose

Synonymous chemical names:
2,3-di-o-galloyl-d-glucose

External chemical identifiers:
CID:21146989, SureChEMBL:SCHEMBL5664340

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Chemical structure information

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

InChI:
InChI=1S/C20H20O14/c21-5-13(27)17(30)18(34-20(32)8-3-11(25)16(29)12(26)4-8)14(6-22)33-19(31)7-1-9(23)15(28)10(24)2-7/h1-4,6,13-14,17-18,21,23-30H,5H2/t13-,14+,17-,18-/m1/s1

InChIKey:
VMUAPFBVKYTMFJ-LTCOOKNTSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCCOC(=O)c1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(OCCOC(O)C1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CCCCC(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, Simple phenolic acids

NP-Likeness score: 1.009

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Chemical structure download