3-[(3,4-Dihydroxyphenyl)methyl]-4-oxo-4,5,6,7-tetrahydro-1H-1,5-benzodiazonine-6-carboxylic acid
| Internal ID | 8a900367-4978-4512-b984-27b9e2e44917 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 3-[(3,4-dihydroxyphenyl)methyl]-4-oxo-1,5,6,7-tetrahydro-1,5-benzodiazonine-6-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H18N2O5/c22-16-6-5-11(8-17(16)23)7-13-10-20-14-4-2-1-3-12(14)9-15(19(25)26)21-18(13)24/h1-6,8,10,15,20,22-23H,7,9H2,(H,21,24)(H,25,26) |
| InChI Key | LNYMOKVIVBHJEW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H18N2O5 |
| Molecular Weight | 354.40 g/mol |
| Exact Mass | 354.12157168 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 2.20 |
| 3-[(3,4-Dihydroxyphenyl)methyl]-4-oxo-4,5,6,7-tetrahydro-1H-1,5-benzodiazonine-6-carboxylic acid |
| DTXSID30855121 |
![2D Structure of 3-[(3,4-Dihydroxyphenyl)methyl]-4-oxo-4,5,6,7-tetrahydro-1H-1,5-benzodiazonine-6-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3-34-dihydroxyphenylmethyl-4-oxo-4567-tetrahydro-1h-15-benzodiazonine-6-carboxylic-acid.jpg "2D Structure of 3-[(3,4-Dihydroxyphenyl)methyl]-4-oxo-4,5,6,7-tetrahydro-1H-1,5-benzodiazonine-6-carboxylic 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 | 97.93% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.88% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.57% | 91.49% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.02% | 94.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.00% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.92% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.23% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.99% | 99.15% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.78% | 95.50% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 86.74% | 95.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.90% | 90.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.96% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.77% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.24% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.77% | 96.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.75% | 83.82% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.51% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.22% | 95.89% |
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.
| Anthoceros agrestis |
| PubChem | 71446719 |
| LOTUS | LTS0136165 |
| wikiData | Q82849997 |