(6Z,6aS)-6-[(E)-4-(1H-indol-3-yl)-2-oxobut-3-enylidene]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
| Internal ID | 610ceda5-7175-470a-84c9-8dba95d1b3c3 |
| Taxonomy | Organoheterocyclic compounds > Benzodiazepines > 1,4-benzodiazepines |
| IUPAC Name | (6Z,6aS)-6-[(E)-4-(1H-indol-3-yl)-2-oxobut-3-enylidene]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H21N3O2/c28-17(12-11-16-15-25-20-8-3-1-6-18(16)20)14-22-23-10-5-13-27(23)24(29)19-7-2-4-9-21(19)26-22/h1-4,6-9,11-12,14-15,23,25-26H,5,10,13H2/b12-11+,22-14-/t23-/m0/s1 |
| InChI Key | NYQWWRQVZXCLIH-NLLZLTKUSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C24H21N3O2 |
| Molecular Weight | 383.40 g/mol |
| Exact Mass | 383.16337692 g/mol |
| Topological Polar Surface Area (TPSA) | 65.20 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of (6Z,6aS)-6-[(E)-4-(1H-indol-3-yl)-2-oxobut-3-enylidene]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/fdcc5550-8714-11ee-b149-4ff51a07ccb0.jpg "2D Structure of (6Z,6aS)-6-[(E)-4-(1H-indol-3-yl)-2-oxobut-3-enylidene]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one")
| 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 | 97.79% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.24% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.84% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.18% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.42% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 92.69% | 93.03% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 91.97% | 97.05% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.70% | 97.64% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.67% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.93% | 85.14% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 89.54% | 92.97% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 89.12% | 95.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.78% | 97.09% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 88.29% | 90.71% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 88.08% | 96.31% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 88.02% | 92.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.75% | 95.89% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 86.71% | 92.12% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 86.41% | 96.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.35% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.36% | 82.69% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 84.33% | 94.78% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.11% | 95.56% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.70% | 83.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.45% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.34% | 100.00% |
| CHEMBL228 | P31645 | Serotonin transporter | 82.09% | 95.51% |
| CHEMBL4531 | P17931 | Galectin-3 | 81.90% | 96.90% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.67% | 98.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.81% | 90.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.70% | 86.33% |
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.
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| There are no matching plants. |
| PubChem | 49788445 |
| LOTUS | LTS0082166 |
| wikiData | Q105187633 |