methyl (14E)-14-ethylidene-19-formyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
| Internal ID | 7fa232f7-95e7-49f3-896c-d4ed9a6de30b |
| Taxonomy | Alkaloids and derivatives > Corynanthean-type alkaloids |
| IUPAC Name | methyl (14E)-14-ethylidene-19-formyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate |
| SMILES (Canonical) | CC=C1CN2C3CC1C(C45C3(NC6=CC=CC=C64)OC2C5)(C=O)C(=O)OC |
| SMILES (Isomeric) | C/C=C\1/CN2C3CC1C(C45C3(NC6=CC=CC=C64)OC2C5)(C=O)C(=O)OC |
| InChI | InChI=1S/C21H22N2O4/c1-3-12-10-23-16-8-14(12)19(11-24,18(25)26-2)20-9-17(23)27-21(16,20)22-15-7-5-4-6-13(15)20/h3-7,11,14,16-17,22H,8-10H2,1-2H3/b12-3- |
| InChI Key | RHBAENOZUZWALZ-BASWHVEKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H22N2O4 |
| Molecular Weight | 366.40 g/mol |
| Exact Mass | 366.15795719 g/mol |
| Topological Polar Surface Area (TPSA) | 67.90 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of methyl (14E)-14-ethylidene-19-formyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/7b275b70-86b0-11ee-b1c0-05f1a69d8b4b.jpg "2D Structure of methyl (14E)-14-ethylidene-19-formyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-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 | 98.51% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.61% | 91.11% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 95.05% | 94.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.63% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.56% | 94.62% |
| CHEMBL5028 | O14672 | ADAM10 | 88.44% | 97.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.93% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.50% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.27% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.69% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.79% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.65% | 94.45% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.90% | 94.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.06% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.83% | 97.14% |
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 macrophylla |
| Alstonia scholaris |
| Hunteria zeylanica |
| PubChem | 5320550 |
| LOTUS | LTS0085577 |
| wikiData | Q15425271 |