Summary

IMPPAT Phytochemical identifier: IMPHY010070

Phytochemical name: beta-Glucogallin

Synonymous chemical names:
1-galloyl-beta-glucose, beta glucogallin, beta-d-glucogallin, beta-glucogallin, galloyl glucose, galloylglucose, glucogallin, β-glucogallin

External chemical identifiers:
CID:124021, ChEMBL:CHEMBL480283, ChEBI:15834, ZINC:ZINC000004095564, FDASRS:4X7JGS9BFY, SureChEMBL:SCHEMBL1263104, MolPort-028-959-464

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C13H16O10/c14-3-7-9(18)10(19)11(20)13(22-7)23-12(21)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-20H,3H2/t7-,9-,10+,11-,13+/m1/s1

InChIKey:
GDVRUDXLQBVIKP-HQHREHCSSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC=O)cccO)ccc6)O))O)))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, cC(=O)O[C@@H](C)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCCCO1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CCCCO1)C1CCCCC1

Scaffold Graph level:
CC(CC1CCCCC1)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: Simple phenolic acids

NP-Likeness score: 2.039

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Chemical structure download