(2R,3S)-2-benzoyloxy-3-hydroxybutanedioic acid

Details

• Internal ID: bd49635b-3d55-4eae-a22b-b3d174d5a2d0
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: (2R,3S)-2-benzoyloxy-3-hydroxybutanedioic acid
• SMILES (Canonical): C1=CC=C(C=C1)C(=O)OC(C(C(=O)O)O)C(=O)O
• SMILES (Isomeric): C1=CC=C(C=C1)C(=O)O[C@H]([C@@H](C(=O)O)O)C(=O)O
• InChI: InChI=1S/C11H10O7/c12-7(9(13)14)8(10(15)16)18-11(17)6-4-2-1-3-5-6/h1-5,7-8,12H,(H,13,14)(H,15,16)/t7-,8+/m0/s1
• InChI Key: JXXURQWKKCNUBH-JGVFFNPUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₀O₇
• Molecular Weight: 254.19 g/mol
• Exact Mass: 254.04265265 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: 0.30

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	90.16%	90.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.93%	94.62%
CHEMBL2581	P07339	Cathepsin D	88.38%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.26%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.17%	95.56%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	84.88%	94.23%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	84.21%	83.00%
CHEMBL2535	P11166	Glucose transporter	83.43%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.62%	99.17%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.69%	94.08%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.57%	100.00%

Plants that contains it

• Medicago sativa

Cross-Links

• PubChem: 92469118
• LOTUS: LTS0068544
• wikiData: Q105136854