(2S)-1-[(2Z)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]pyrrolidin-1-ium-2-carboxylate
| Internal ID | d7bbe23e-4e0a-442b-8b9e-80b9f561d859 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Proline and derivatives |
| IUPAC Name | (2S)-1-[(2Z)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]pyrrolidin-1-ium-2-carboxylate |
| SMILES (Canonical) | C1CC([N+](=CC=C2CC(NC(=C2)C(=O)O)C(=O)O)C1)C(=O)[O-] |
| SMILES (Isomeric) | C1C[C@H]([N+](=C/C=C\2/C[C@H](NC(=C2)C(=O)O)C(=O)O)C1)C(=O)[O-] |
| InChI | InChI=1S/C14H16N2O6/c17-12(18)9-6-8(7-10(15-9)13(19)20)3-5-16-4-1-2-11(16)14(21)22/h3,5-6,10-11H,1-2,4,7H2,(H3,17,18,19,20,21,22)/t10-,11-/m0/s1 |
| InChI Key | RJIIQBYZGJSODH-QWRGUYRKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H16N2O6 |
| Molecular Weight | 308.29 g/mol |
| Exact Mass | 308.10083623 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 0.40 |
| There are no found synonyms. |
![2D Structure of (2S)-1-[(2Z)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]pyrrolidin-1-ium-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/07/ee46cd30-25f3-11ee-af14-cd0efa1e2dec.jpg "2D Structure of (2S)-1-[(2Z)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]pyrrolidin-1-ium-2-carboxylate")
| 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 | 88.74% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.74% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.07% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.23% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.95% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.53% | 93.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.23% | 93.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.65% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.23% | 83.82% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.07% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.05% | 100.00% |
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.
| Isatis tinctoria |
| Mirabilis jalapa |
| Polygonum perfoliatum |