methyl (1R,11S,12R,17S)-12-[(1R)-1-hydroxyethyl]-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 | e0d4e01f-361e-4c68-8777-a4974da3cd81 |
| Taxonomy | Alkaloids and derivatives > Strychnos alkaloids |
| IUPAC Name | methyl (1R,11S,12R,17S)-12-[(1R)-1-hydroxyethyl]-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H24N2O4/c1-11(23)13-10-22(25)8-7-20-14-5-3-4-6-15(14)21-18(20)17(19(24)26-2)12(13)9-16(20)22/h3-6,11-13,16,21,23H,7-10H2,1-2H3/t11-,12+,13-,16+,20-,22?/m1/s1 |
| InChI Key | WSBPZWLQDOELJZ-OQFJYQQISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24N2O4 |
| Molecular Weight | 356.40 g/mol |
| Exact Mass | 356.17360725 g/mol |
| Topological Polar Surface Area (TPSA) | 76.60 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of methyl (1R,11S,12R,17S)-12-[(1R)-1-hydroxyethyl]-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/2023/11/591b6520-855d-11ee-b3ef-fbc8c3ea4f57.jpg "2D Structure of methyl (1R,11S,12R,17S)-12-[(1R)-1-hydroxyethyl]-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.04% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.72% | 91.11% |
| CHEMBL240 | Q12809 | HERG | 96.54% | 89.76% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 94.37% | 93.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.46% | 94.45% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 91.55% | 95.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.54% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.02% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.70% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.52% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.49% | 98.75% |
| CHEMBL5028 | O14672 | ADAM10 | 84.63% | 97.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.52% | 93.56% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.82% | 100.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.63% | 94.08% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.16% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.95% | 99.23% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 82.92% | 93.81% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.65% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.32% | 91.07% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.16% | 100.00% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 80.77% | 94.97% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.65% | 95.89% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.05% | 94.80% |
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 scholaris |
| PubChem | 21589742 |
| LOTUS | LTS0126258 |
| wikiData | Q105311769 |