2,3-di-O-galloyl--d-glucose

Details

• Internal ID: bd6c4d50-10e7-4c69-8f22-fd3b9661955b
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Gallic acid and derivatives > Galloyl esters
• IUPAC Name: [(2R,3S,4R,5R)-4,5,6-trihydroxy-1-oxo-3-(3,4,5-trihydroxybenzoyl)oxyhexan-2-yl] 3,4,5-trihydroxybenzoate
• 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
• InChI Key: VMUAPFBVKYTMFJ-LTCOOKNTSA-N
• Popularity: 14 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): 252.00 Ų
• XlogP: -1.10

Synonyms

• RefChem:1059311
• ((2R,3S,4R,5R)-4,5,6-trihydroxy-1-oxo-3-(3,4,5-trihydroxybenzoyl)oxyhexan-2-yl) 3,4,5-trihydroxybenzoate
• SCHEMBL5664340

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	98.16%	91.11%
CHEMBL3194	P02766	Transthyretin	92.24%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.82%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.86%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.20%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	85.58%	94.73%
CHEMBL4208	P20618	Proteasome component C5	85.26%	90.00%
CHEMBL2581	P07339	Cathepsin D	84.00%	98.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.14%	100.00%

Plants that contains it

• Harpephyllum caffrum
• Syzygium cumini

Cross-Links

• PubChem: 21146989
• LOTUS: LTS0072032
• wikiData: Q105289290