Gallic acid 3-O-(6'-O-galloyl)-beta-D-glucopyranoside

Details

• Internal ID: 5e2fb390-23d4-4818-b165-e4ea7e8c9341
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: 3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid
• SMILES (Canonical): C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC3=CC(=CC(=C3O)O)C(=O)O)O)O)O
• SMILES (Isomeric): C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=CC(=C3O)O)C(=O)O)O)O)O
• InChI: InChI=1S/C20H20O14/c21-8-2-7(3-9(22)13(8)24)19(31)32-5-12-15(26)16(27)17(28)20(34-12)33-11-4-6(18(29)30)1-10(23)14(11)25/h1-4,12,15-17,20-28H,5H2,(H,29,30)/t12-,15-,16+,17-,20-/m1/s1
• InChI Key: NRQUZRZEYPSZEY-WRMYNCHHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₁₄
• Molecular Weight: 484.40 g/mol
• Exact Mass: 484.08530531 g/mol
• Topological Polar Surface Area (TPSA): 244.00 Ų
• XlogP: -0.80

Synonyms

• Compound NP-024744
• DTXSID301228212
• AKOS040736999
• Gallic acid 3-O-(6'-O-galloyl)-beta-D-glucopyranoside
• 3,4-Dihydroxy-5-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((3,4,5-trihydroxybenzoyl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)benzoic acid

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	97.81%	91.11%
CHEMBL3194	P02766	Transthyretin	96.48%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.21%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.71%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.68%	96.09%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	89.99%	95.64%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	89.34%	83.00%
CHEMBL3401	O75469	Pregnane X receptor	86.22%	94.73%
CHEMBL5255	O00206	Toll-like receptor 4	85.98%	92.50%
CHEMBL1811	P34995	Prostanoid EP1 receptor	84.38%	95.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.12%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.08%	94.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.01%	89.34%

Plants that contains it

• Camellia japonica
• Melastoma dodecandrum
• Phyllanthus emblica
• Sanguisorba officinalis
• Syzygium aromaticum

Cross-Links

• PubChem: 11972353
• LOTUS: LTS0101149
• wikiData: Q105324978