Methyl 16-ethyl-12-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
| Internal ID | fbf65e0e-dd46-4d02-9027-cd41423613c4 |
| Taxonomy | Organoheterocyclic compounds > Pyrroloazepines |
| IUPAC Name | methyl 16-ethyl-12-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H24N2O3/c1-3-12-8-17-21(20(25)26-2)10-13(12)11-23(17)18(24)9-15-14-6-4-5-7-16(14)22-19(15)21/h4-7,12-13,17,22H,3,8-11H2,1-2H3 |
| InChI Key | QGCCNDHQOLDQGR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24N2O3 |
| Molecular Weight | 352.40 g/mol |
| Exact Mass | 352.17869263 g/mol |
| Topological Polar Surface Area (TPSA) | 62.40 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of Methyl 16-ethyl-12-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/bf579450-853b-11ee-9d70-6bb520a63c33.jpg "2D Structure of Methyl 16-ethyl-12-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.12% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.98% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.80% | 94.45% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 97.05% | 94.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.20% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.89% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 93.47% | 98.59% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.32% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.00% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.44% | 97.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.85% | 94.08% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.14% | 98.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.04% | 97.25% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.34% | 94.62% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.80% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.46% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 84.19% | 97.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.43% | 83.82% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.72% | 82.69% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.19% | 94.00% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.01% | 92.67% |
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.
| Tabernaemontana divaricata |
| PubChem | 162960474 |
| LOTUS | LTS0164086 |
| wikiData | Q105219923 |