Methyl 14-ethylidene-12-(hydroxymethyl)-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraene-12-carboxylate
| Internal ID | 5ee9bf97-6c59-4ab5-8190-479ce1bd788d |
| Taxonomy | Alkaloids and derivatives > Vallesaman alkaloids |
| IUPAC Name | methyl 14-ethylidene-12-(hydroxymethyl)-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraene-12-carboxylate |
| SMILES (Canonical) | CC=C1CN2CCC1C(C3=C(C2)C4=CC=CC=C4N3)(CO)C(=O)OC |
| SMILES (Isomeric) | CC=C1CN2CCC1C(C3=C(C2)C4=CC=CC=C4N3)(CO)C(=O)OC |
| InChI | InChI=1S/C20H24N2O3/c1-3-13-10-22-9-8-16(13)20(12-23,19(24)25-2)18-15(11-22)14-6-4-5-7-17(14)21-18/h3-7,16,21,23H,8-12H2,1-2H3 |
| InChI Key | JZKSIYFJGCTTET-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H24N2O3 |
| Molecular Weight | 340.40 g/mol |
| Exact Mass | 340.17869263 g/mol |
| Topological Polar Surface Area (TPSA) | 65.60 Ų |
| XlogP | 1.30 |
| 3368-87-4 |
| methyl (12S,13S,14E)-14-ethylidene-12-(hydroxymethyl)-1,10-diazatetracyclo[11.2.2.0^{3,11.0^{4,9]heptadeca-3(11),4,6,8-tetraene-12-carboxylate |
![2D Structure of Methyl 14-ethylidene-12-(hydroxymethyl)-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraene-12-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/ed337740-86c6-11ee-92f5-57485ef41808.jpg "2D Structure of Methyl 14-ethylidene-12-(hydroxymethyl)-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraene-12-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 | 98.67% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.44% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.75% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.61% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.92% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.94% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.21% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 88.60% | 97.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.52% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.44% | 95.89% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 86.08% | 95.83% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.07% | 97.25% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.93% | 88.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.63% | 90.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.32% | 98.59% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.59% | 89.00% |
| CHEMBL228 | P31645 | Serotonin transporter | 83.51% | 95.51% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.04% | 94.23% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.14% | 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 rostrata |
| Alstonia scholaris |
| PubChem | 547628 |
| LOTUS | LTS0196504 |
| wikiData | Q104888489 |