(2S)-4-[(E)-2-[(2R)-2-carboxy-5,6-dihydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
| Internal ID | e09c9e97-a975-424d-9ce8-20b3e8bfa0ca |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives > Indolecarboxylic acids |
| IUPAC Name | (2S)-4-[(E)-2-[(2R)-2-carboxy-5,6-dihydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid |
| SMILES (Canonical) | C1C(N=C(C=C1C=CN2C(CC3=CC(=C(C=C32)O)O)C(=O)O)C(=O)O)C(=O)O |
| SMILES (Isomeric) | C1[C@H](N=C(C=C1/C=C/N2[C@H](CC3=CC(=C(C=C32)O)O)C(=O)O)C(=O)O)C(=O)O |
| InChI | InChI=1S/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13,21-22H,4-5H2,(H,23,24)(H,25,26)(H,27,28)/b2-1+/t11-,13+/m0/s1 |
| InChI Key | BBJUSJOGHYQDQX-BFIGBBASSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H16N2O8 |
| Molecular Weight | 388.30 g/mol |
| Exact Mass | 388.09066547 g/mol |
| Topological Polar Surface Area (TPSA) | 168.00 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of (2S)-4-[(E)-2-[(2R)-2-carboxy-5,6-dihydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/7ff4bcc0-8488-11ee-bf04-b57842633fe1.jpg "2D Structure of (2S)-4-[(E)-2-[(2R)-2-carboxy-5,6-dihydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.66% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.38% | 91.49% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 91.06% | 95.62% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.81% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.72% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.28% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.14% | 99.23% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.96% | 97.36% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.73% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.76% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.05% | 90.71% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.78% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.03% | 89.00% |
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.
| Beta vulgaris |
| Portulaca pilosa |
| PubChem | 135612764 |
| LOTUS | LTS0237541 |
| wikiData | Q104388555 |