methyl (9R,12S,13Z,16S,17R)-13-ethylidene-18-oxo-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
| Internal ID | a1bee719-1bdc-45cb-90a2-364e316f35b0 |
| Taxonomy | Alkaloids and derivatives > Corynanthean-type alkaloids |
| IUPAC Name | methyl (9R,12S,13Z,16S,17R)-13-ethylidene-18-oxo-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H22N2O3/c1-3-11-10-23-15-8-13(11)21(19(25)26-2)16(23)9-20(18(21)24)12-6-4-5-7-14(12)22-17(15)20/h3-7,13,15-17,22H,8-10H2,1-2H3/b11-3+/t13-,15?,16-,17-,20?,21+/m0/s1 |
| InChI Key | CPDGFAJFDAOTHV-YABVUJTLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H22N2O3 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.16304257 g/mol |
| Topological Polar Surface Area (TPSA) | 58.60 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of methyl (9R,12S,13Z,16S,17R)-13-ethylidene-18-oxo-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/e91cbce0-85f9-11ee-8dba-d7aaca6507cd.jpg "2D Structure of methyl (9R,12S,13Z,16S,17R)-13-ethylidene-18-oxo-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.49% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.47% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.43% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.04% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.65% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.74% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.34% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.26% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.50% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.33% | 99.23% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.70% | 94.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.62% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.63% | 91.07% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.44% | 90.93% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.67% | 94.23% |
| CHEMBL5028 | O14672 | ADAM10 | 84.22% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.14% | 86.33% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.11% | 92.97% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.04% | 91.19% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.85% | 94.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.91% | 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.
| Rhazya stricta |
| PubChem | 101607204 |
| LOTUS | LTS0101448 |
| wikiData | Q104967443 |