methyl (11S,12Z,17S)-12-ethylidene-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
| Internal ID | 7a105f9d-35b0-4f48-bcb7-fcc7a211f58f |
| Taxonomy | Alkaloids and derivatives > Strychnos alkaloids |
| IUPAC Name | methyl (11S,12Z,17S)-12-ethylidene-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate |
| SMILES (Canonical) | CC=C1C[N+]2(CCC34C2CC1C(=C3NC5=CC=CC=C45)C(=O)OC)[O-] |
| SMILES (Isomeric) | C/C=C/1\C[N+]2(CCC34[C@@H]2C[C@@H]1C(=C3NC5=CC=CC=C45)C(=O)OC)[O-] |
| InChI | InChI=1S/C20H22N2O3/c1-3-12-11-22(24)9-8-20-14-6-4-5-7-15(14)21-18(20)17(19(23)25-2)13(12)10-16(20)22/h3-7,13,16,21H,8-11H2,1-2H3/b12-3+/t13-,16-,20?,22?/m0/s1 |
| InChI Key | GCPMRXAJJNYYIV-DLAXGQSKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22N2O3 |
| Molecular Weight | 338.40 g/mol |
| Exact Mass | 338.16304257 g/mol |
| Topological Polar Surface Area (TPSA) | 56.40 Ų |
| XlogP | 1.80 |
| There are no found synonyms. |
![2D Structure of methyl (11S,12Z,17S)-12-ethylidene-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/ed684bf0-8431-11ee-a5d7-b907ee3dbd90.jpg "2D Structure of methyl (11S,12Z,17S)-12-ethylidene-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.55% | 91.11% |
| CHEMBL240 | Q12809 | HERG | 95.90% | 89.76% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.69% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.28% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 94.03% | 93.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.84% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.49% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.13% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.34% | 90.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.76% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.26% | 94.45% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.70% | 94.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.94% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.92% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.39% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.35% | 96.95% |
| CHEMBL5028 | O14672 | ADAM10 | 82.63% | 97.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.59% | 94.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.20% | 99.23% |
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.
| Alstonia angustifolia |
| Tabernaemontana ventricosa |
| PubChem | 101306909 |
| LOTUS | LTS0063732 |
| wikiData | Q105006399 |