[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trihydroxybenzoate

Details

• Internal ID: 52a9b5e3-d2be-4ae9-b435-871742891597
• Taxonomy: Phenylpropanoids and polyketides > Tannins
• IUPAC Name: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trihydroxybenzoate
• SMILES (Canonical): C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(C(C(C(O2)CO)O)O)O
• SMILES (Isomeric): C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(C(C(C(O2)CO)O)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
• InChI Key: GDVRUDXLQBVIKP-UHFFFAOYSA-N
• Popularity: 19 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₁₀
• Molecular Weight: 332.26 g/mol
• Exact Mass: 332.07434670 g/mol
• Topological Polar Surface Area (TPSA): 177.00 Ų
• XlogP: -1.40

Synonyms

• b-glucogallin
• 1-Galloyl-glucose
• D-Glucose 1-(3,4,5-trihydroxybenzoate)
• Gallic acid hexoside
• beta-D-Glucopyranose, 1-(3,4,5-trihydroxybenzoate)
• 1-O-Galloyl-b-D-glucopyranose
• SCHEMBL1315483
• SCHEMBL22504483
• CHEBI:190910
• [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trihydroxybenzoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.18%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.17%	99.17%
CHEMBL3194	P02766	Transthyretin	90.91%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.39%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	87.40%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.94%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.78%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.46%	89.00%
CHEMBL2581	P07339	Cathepsin D	85.18%	98.95%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	83.12%	95.64%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	81.18%	83.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.70%	86.92%

Plants that contains it

• Acalypha indica
• Acer rubrum
• Arbutus unedo
• Elaeocarpus sylvestris
• Eucalyptus viminalis
• Euphorbia jolkinii
• Fagopyrum megacarpum
• Falconeria insignis
• Mallotus japonicus
• Mallotus repandus
• Paeonia lactiflora
• Pelargonium reniforme
• Phyllagathis rotundifolia
• Phyllanthus emblica
• Phyllanthus niruri
• Phyllanthus virgatus
• Prunus domestica
• Quercus acutissima
• Quercus salicina
• Rhynchosia volubilis
• Sanguisorba minor
• Tetradium glabrifolium
• Vachellia nilotica
• Vachellia tortilis subsp. raddiana

Cross-Links

• PubChem: 4628122
• LOTUS: LTS0274683
• wikiData: Q104393260