(2R)-2-benzoyloxybutanedioic acid

Details

• Internal ID: 15398fa7-d560-4fe0-a85e-691d4ed31750
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: (2R)-2-benzoyloxybutanedioic acid
• SMILES (Canonical): C1=CC=C(C=C1)C(=O)OC(CC(=O)O)C(=O)O
• SMILES (Isomeric): C1=CC=C(C=C1)C(=O)O[C@H](CC(=O)O)C(=O)O
• InChI: InChI=1S/C11H10O6/c12-9(13)6-8(10(14)15)17-11(16)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)/t8-/m1/s1
• InChI Key: NVPJTXMOQCANSN-MRVPVSSYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₀O₆
• Molecular Weight: 238.19 g/mol
• Exact Mass: 238.04773803 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 0.90

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
CHEMBL221	P23219	Cyclooxygenase-1	94.36%	90.17%
CHEMBL2581	P07339	Cathepsin D	93.69%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.84%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.97%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.01%	86.33%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	85.75%	94.23%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.45%	94.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.12%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.60%	96.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.42%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.37%	95.56%
CHEMBL1255126	O15151	Protein Mdm4	80.35%	90.20%

Plants that contains it

• Lepidium meyenii

Cross-Links

• PubChem: 71011646
• LOTUS: LTS0216178
• wikiData: Q105186350