Methyl (1S,2S,16Z)-16-ethylidene-2-(hydroxymethyl)-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate
| Internal ID | a30a2479-72a3-492b-8341-85bcea4e0aac |
| Taxonomy | Alkaloids and derivatives > Strychnos alkaloids |
| IUPAC Name | methyl (1S,2S,16Z)-16-ethylidene-2-(hydroxymethyl)-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate |
| SMILES (Canonical) | CC=C1CN2CCC1C(C3=C(CC2)C4=CC=CC=C4N3)(CO)C(=O)OC |
| SMILES (Isomeric) | C/C=C/1\CN2CC[C@@H]1[C@](C3=C(CC2)C4=CC=CC=C4N3)(CO)C(=O)OC |
| InChI | InChI=1S/C21H26N2O3/c1-3-14-12-23-10-8-16-15-6-4-5-7-18(15)22-19(16)21(13-24,20(25)26-2)17(14)9-11-23/h3-7,17,22,24H,8-13H2,1-2H3/b14-3+/t17-,21-/m0/s1 |
| InChI Key | MBXJCHZRHROMQA-ITKISHOESA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C21H26N2O3 |
| Molecular Weight | 354.40 g/mol |
| Exact Mass | 354.19434270 g/mol |
| Topological Polar Surface Area (TPSA) | 65.60 Ų |
| XlogP | 1.80 |
| There are no found synonyms. |
![2D Structure of Methyl (1S,2S,16Z)-16-ethylidene-2-(hydroxymethyl)-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/4effcfc0-85df-11ee-953f-f5a81a6a0649.jpg "2D Structure of Methyl (1S,2S,16Z)-16-ethylidene-2-(hydroxymethyl)-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-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 | 98.82% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.58% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.97% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.50% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.40% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.56% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.11% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.90% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 89.49% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.65% | 95.89% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.51% | 88.56% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.83% | 94.23% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.27% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.94% | 89.00% |
| CHEMBL228 | P31645 | Serotonin transporter | 80.97% | 95.51% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.73% | 95.83% |
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 angustiloba |
| Alstonia scholaris |
| Rauvolfia serpentina |
| Rhazya stricta |
| Tabernaemontana cymosa |
| Tabernaemontana dichotoma |
| Tabernaemontana grandiflora |
| PubChem | 20839798 |
| LOTUS | LTS0214087 |
| wikiData | Q105161021 |