3-oxo-4-(11-oxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-6-ylidene)butanoic acid
| Internal ID | 22fad5dd-d45e-4f76-a695-7fe5415d0a1c |
| Taxonomy | Organoheterocyclic compounds > Benzodiazepines > 1,4-benzodiazepines |
| IUPAC Name | 3-oxo-4-(11-oxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-6-ylidene)butanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H16N2O4/c19-10(9-15(20)21)8-13-14-6-3-7-18(14)16(22)11-4-1-2-5-12(11)17-13/h1-2,4-5,8,14,17H,3,6-7,9H2,(H,20,21) |
| InChI Key | ILVPUOFERZHGNR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H16N2O4 |
| Molecular Weight | 300.31 g/mol |
| Exact Mass | 300.11100700 g/mol |
| Topological Polar Surface Area (TPSA) | 86.70 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of 3-oxo-4-(11-oxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-6-ylidene)butanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3-oxo-4-11-oxo-6a789-tetrahydro-5h-pyrrolo21-c14benzodiazepin-6-ylidenebutanoic-acid.jpg "2D Structure of 3-oxo-4-(11-oxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-6-ylidene)butanoic 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.68% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.33% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.10% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.01% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.44% | 85.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 94.43% | 93.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.15% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.00% | 82.69% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 89.34% | 92.97% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.46% | 97.05% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.37% | 97.64% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.07% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.92% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.04% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.34% | 93.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.45% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73802890 |
| LOTUS | LTS0181173 |
| wikiData | Q104168913 |