2-(10-Formyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraen-12-ylidene)ethyl acetate
| Internal ID | dbbb6f49-2c93-4247-a095-8d385819d848 |
| Taxonomy | Alkaloids and derivatives > Strychnos alkaloids |
| IUPAC Name | 2-(10-formyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraen-12-ylidene)ethyl acetate |
| SMILES (Canonical) | CC(=O)OCC=C1CN2CCC34C2CC1C(=C3NC5=CC=CC=C45)C=O |
| SMILES (Isomeric) | CC(=O)OCC=C1CN2CCC34C2CC1C(=C3NC5=CC=CC=C45)C=O |
| InChI | InChI=1S/C21H22N2O3/c1-13(25)26-9-6-14-11-23-8-7-21-17-4-2-3-5-18(17)22-20(21)16(12-24)15(14)10-19(21)23/h2-6,12,15,19,22H,7-11H2,1H3 |
| InChI Key | ROKFSHWWQWOVTB-UHFFFAOYSA-N |
| Popularity | 0 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 | 1.30 |
| There are no found synonyms. |
![2D Structure of 2-(10-Formyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraen-12-ylidene)ethyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/df557750-8702-11ee-99ae-4fb53bdc4fea.jpg "2D Structure of 2-(10-Formyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraen-12-ylidene)ethyl acetate")
| 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 | 99.17% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.09% | 97.25% |
| CHEMBL240 | Q12809 | HERG | 94.71% | 89.76% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.40% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.32% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.70% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.12% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.86% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.72% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.67% | 82.69% |
| CHEMBL238 | Q01959 | Dopamine transporter | 84.36% | 95.88% |
| CHEMBL5028 | O14672 | ADAM10 | 83.92% | 97.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.26% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.90% | 98.95% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.70% | 94.08% |
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.
| Strychnos ngouniensis |
| PubChem | 162871140 |
| LOTUS | LTS0102909 |
| wikiData | Q105242272 |