Methyl 16-ethyl-11-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
| Internal ID | bc0bf36a-bffd-4bd8-b852-8e0b823cdaec |
| Taxonomy | Organoheterocyclic compounds > Pyrroloazepines |
| IUPAC Name | methyl 16-ethyl-11-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate |
| SMILES (Canonical) | CCC1CC2C3(CC1CN2CC(=O)C4=C3NC5=CC=CC=C54)C(=O)OC |
| SMILES (Isomeric) | CCC1CC2C3(CC1CN2CC(=O)C4=C3NC5=CC=CC=C54)C(=O)OC |
| InChI | InChI=1S/C21H24N2O3/c1-3-12-8-17-21(20(25)26-2)9-13(12)10-23(17)11-16(24)18-14-6-4-5-7-15(14)22-19(18)21/h4-7,12-13,17,22H,3,8-11H2,1-2H3 |
| InChI Key | QLRCIBGKUAAWBR-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 | 3.30 |
| There are no found synonyms. |
![2D Structure of Methyl 16-ethyl-11-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/b718f9e0-86f0-11ee-b903-192808c23634.jpg "2D Structure of Methyl 16-ethyl-11-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 | 99.04% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.88% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.86% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.28% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.30% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.99% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.64% | 98.95% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 94.47% | 98.59% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.77% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.58% | 97.25% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.89% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.70% | 99.23% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.16% | 94.08% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.84% | 95.17% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 86.65% | 97.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.91% | 98.75% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 85.58% | 94.23% |
| CHEMBL5028 | O14672 | ADAM10 | 84.91% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.20% | 89.00% |
| CHEMBL240 | Q12809 | HERG | 81.92% | 89.76% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.49% | 97.28% |
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 | 163034330 |
| LOTUS | LTS0066612 |
| wikiData | Q105223738 |