Feruloylaspartic acid

Details

• Internal ID: 5185be24-11eb-4c57-890b-6efbac47a0b2
• 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: (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]butanedioic acid
• SMILES (Canonical): COC1=C(C=CC(=C1)C=CC(=O)NC(CC(=O)O)C(=O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)/C=C/C(=O)N[C@@H](CC(=O)O)C(=O)O)O
• InChI: InChI=1S/C14H15NO7/c1-22-11-6-8(2-4-10(11)16)3-5-12(17)15-9(14(20)21)7-13(18)19/h2-6,9,16H,7H2,1H3,(H,15,17)(H,18,19)(H,20,21)/b5-3+/t9-/m0/s1
• InChI Key: SLAOOTKASUKZIE-SGRBOOSSSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₅NO₇
• Molecular Weight: 309.27 g/mol
• Exact Mass: 309.08485182 g/mol
• Topological Polar Surface Area (TPSA): 133.00 Ų
• XlogP: 0.40

Synonyms

• 9Y7T4RM8JF
• N-(E)-Feruoyl-L-aspartic acid
• UNII-9Y7T4RM8JF
• 177715-70-7
• L-Aspartic acid, N-((2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl)-
• L-Aspartic acid, N-(3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl)-, (E)-
• N-((2E)-3-(4-Hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl)-L-aspartic acid
• SCHEMBL3714205
• SCHEMBL3714208

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	98.63%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	98.03%	96.00%
CHEMBL1255126	O15151	Protein Mdm4	96.70%	90.20%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.90%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.22%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.44%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.12%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.11%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.50%	99.15%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.63%	95.50%
CHEMBL221	P23219	Cyclooxygenase-1	88.49%	90.17%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.06%	89.62%
CHEMBL3194	P02766	Transthyretin	85.80%	90.71%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.94%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.82%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.59%	89.00%
CHEMBL4208	P20618	Proteasome component C5	81.34%	90.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.21%	89.50%

Plants that contains it

• Beta vulgaris
• Solanum tuberosum

Cross-Links

• PubChem: 68756586
• LOTUS: LTS0219671
• wikiData: Q105255163