methyl (1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
| Internal ID | 212c2257-47e0-44a9-9e7c-79bdfe0ed5ac |
| Taxonomy | Alkaloids and derivatives > Lupin alkaloids > Cytisine and derivatives |
| IUPAC Name | methyl (1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate |
| SMILES (Canonical) | COC(=O)N1CC2CC(C1)C3=CC=CC(=O)N3C2 |
| SMILES (Isomeric) | COC(=O)N1C[C@H]2C[C@@H](C1)C3=CC=CC(=O)N3C2 |
| InChI | InChI=1S/C13H16N2O3/c1-18-13(17)14-6-9-5-10(8-14)11-3-2-4-12(16)15(11)7-9/h2-4,9-10H,5-8H2,1H3/t9-,10+/m1/s1 |
| InChI Key | XPJCPQOVGUMVLU-ZJUUUORDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H16N2O3 |
| Molecular Weight | 248.28 g/mol |
| Exact Mass | 248.11609238 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of methyl (1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-1s9s-6-oxo-711-diazatricyclo731027trideca-24-diene-11-carboxylate.jpg "2D Structure of methyl (1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-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 | 95.93% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.29% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.27% | 95.56% |
| CHEMBL1907588 | P02708 | Acetylcholine receptor; alpha1/beta1/delta/gamma | 89.13% | 98.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.11% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.13% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.09% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.80% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.65% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.21% | 93.03% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.45% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.92% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 83.06% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.54% | 97.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.45% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.43% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.34% | 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.
| Cuscuta palaestina |
| Petteria ramentacea |
| PubChem | 776181 |
| LOTUS | LTS0142501 |
| wikiData | Q105338449 |