N-Salicyloylaspartic acid

Details

• Internal ID: 32523553-572a-4d3b-bb03-a6a9193db91c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Aspartic acid and derivatives
• IUPAC Name: 2-[(2-hydroxybenzoyl)amino]butanedioic acid
• SMILES (Canonical): C1=CC=C(C(=C1)C(=O)NC(CC(=O)O)C(=O)O)O
• SMILES (Isomeric): C1=CC=C(C(=C1)C(=O)NC(CC(=O)O)C(=O)O)O
• InChI: InChI=1S/C11H11NO6/c13-8-4-2-1-3-6(8)10(16)12-7(11(17)18)5-9(14)15/h1-4,7,13H,5H2,(H,12,16)(H,14,15)(H,17,18)
• InChI Key: JMJWCANHASMNST-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₁NO₆
• Molecular Weight: 253.21 g/mol
• Exact Mass: 253.05863707 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 0.50

Synonyms

• N-(2-Hydroxybenzoyl)-L-aspartic acid
• 2-[(2-hydroxybenzoyl)amino]butanedioic acid
• N-Salicyloyl-Aspartic acid
• SCHEMBL18277717
• CHEBI:169113
• MFCD00157781
• AKOS020220472
• SY272657
• 2-[(2-hydroxyphenyl)formamido]butanedioic acid
• Z1465345621

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	97.65%	90.17%
CHEMBL2581	P07339	Cathepsin D	96.40%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.71%	91.11%
CHEMBL1255126	O15151	Protein Mdm4	93.56%	90.20%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.59%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.49%	93.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.85%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.36%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.48%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.54%	99.17%
CHEMBL3308	P55212	Caspase-6	85.52%	97.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.08%	99.15%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	82.24%	92.80%
CHEMBL4040	P28482	MAP kinase ERK2	81.97%	83.82%
CHEMBL3776	Q14790	Caspase-8	81.87%	97.06%
CHEMBL2321614	Q9NPC2	Potassium channel subfamily K member 9	80.69%	80.00%

Plants that contains it

• Phaseolus vulgaris

Cross-Links

• PubChem: 4520077
• LOTUS: LTS0175656
• wikiData: Q105131479