2-(3,4,5-Trihydroxybenzoyl)oxybutanedioic acid

Details

• Internal ID: 7829b04d-3339-4fff-9467-22b7b088e5cc
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Gallic acid and derivatives > Galloyl esters
• IUPAC Name: 2-(3,4,5-trihydroxybenzoyl)oxybutanedioic acid
• SMILES (Canonical): C1=C(C=C(C(=C1O)O)O)C(=O)OC(CC(=O)O)C(=O)O
• SMILES (Isomeric): C1=C(C=C(C(=C1O)O)O)C(=O)OC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C11H10O9/c12-5-1-4(2-6(13)9(5)16)11(19)20-7(10(17)18)3-8(14)15/h1-2,7,12-13,16H,3H2,(H,14,15)(H,17,18)
• InChI Key: NSOJLVUORKKGRI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₀O₉
• Molecular Weight: 286.19 g/mol
• Exact Mass: 286.03248189 g/mol
• Topological Polar Surface Area (TPSA): 162.00 Ų
• XlogP: -0.20

Synonyms

There are no found synonyms.

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	98.05%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.83%	99.17%
CHEMBL3194	P02766	Transthyretin	90.49%	90.71%
CHEMBL2581	P07339	Cathepsin D	90.01%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.78%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.91%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.12%	86.33%
CHEMBL1255126	O15151	Protein Mdm4	82.66%	90.20%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.46%	95.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.09%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.59%	96.00%

Plants that contains it

• Phyllanthus emblica

Cross-Links

• PubChem: 85273241
• LOTUS: LTS0038756
• wikiData: Q105185168