(2S)-4-[(E)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
Internal ID | 758d6a54-4282-42b4-ac0f-677faf2e3ae3 |
Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Tyrosine and derivatives |
IUPAC Name | (2S)-4-[(E)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid |
SMILES (Canonical) | C1C(N=C(C=C1C=CNC(CC2=CC=C(C=C2)O)C(=O)O)C(=O)O)C(=O)O |
SMILES (Isomeric) | C1[C@H](N=C(C=C1/C=C/N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)C(=O)O)C(=O)O |
InChI | InChI=1S/C18H18N2O7/c21-12-3-1-10(2-4-12)7-13(16(22)23)19-6-5-11-8-14(17(24)25)20-15(9-11)18(26)27/h1-6,8,13,15,19,21H,7,9H2,(H,22,23)(H,24,25)(H,26,27)/b6-5+/t13-,15-/m0/s1 |
InChI Key | XZCZKQZHJKYDQW-RFMXEPQUSA-N |
Popularity | 0 references in papers |
Molecular Formula | C18H18N2O7 |
Molecular Weight | 374.30 g/mol |
Exact Mass | 374.11140092 g/mol |
Topological Polar Surface Area (TPSA) | 157.00 Ų |
XlogP | 1.10 |
There are no found synonyms. |
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
Proven Targets:
CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
---|---|---|---|---|---|
No proven targets yet! |
Predicted Targets (via Super-PRED):
CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
---|---|---|---|---|
CHEMBL2581 | P07339 | Cathepsin D | 97.05% | 98.95% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.58% | 90.17% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.12% | 99.17% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.46% | 91.11% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.07% | 93.00% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.18% | 95.50% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.83% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.60% | 94.45% |
CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 82.39% | 96.09% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.08% | 90.71% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.02% | 95.56% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.81% | 95.89% |
CHEMBL3891 | P07384 | Calpain 1 | 81.77% | 93.04% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.43% | 95.89% |
CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.93% | 92.29% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.18% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
Beta vulgaris |
Portulaca grandiflora |
PubChem | 5281213 |
LOTUS | LTS0060834 |
wikiData | Q105344853 |