Ethyl 17-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,14-tetraene-18-carboxylate
| Internal ID | 3db96932-1e7c-4165-88cc-a110683ed2f5 |
| Taxonomy | Alkaloids and derivatives > Aspidofractine alkaloids |
| IUPAC Name | ethyl 17-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,14-tetraene-18-carboxylate |
| SMILES (Canonical) | CCOC(=O)C1C(C23CCC14C5(C2N(CC5)CC=C3)C6=CC=CC=C6N4)O |
| SMILES (Isomeric) | CCOC(=O)C1C(C23CCC14C5(C2N(CC5)CC=C3)C6=CC=CC=C6N4)O |
| InChI | InChI=1S/C22H26N2O3/c1-2-27-18(26)16-17(25)20-8-5-12-24-13-11-21(19(20)24)14-6-3-4-7-15(14)23-22(16,21)10-9-20/h3-8,16-17,19,23,25H,2,9-13H2,1H3 |
| InChI Key | XETGZIYAYIKTDY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26N2O3 |
| Molecular Weight | 366.50 g/mol |
| Exact Mass | 366.19434270 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of Ethyl 17-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,14-tetraene-18-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/2d21c6d0-8514-11ee-a76b-699407ce9f55.jpg "2D Structure of Ethyl 17-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,14-tetraene-18-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 | 98.72% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.62% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.00% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.82% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.12% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.41% | 90.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.10% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.28% | 85.14% |
| CHEMBL5028 | O14672 | ADAM10 | 84.16% | 97.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.92% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.32% | 97.09% |
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.
| Kopsia singapurensis |
| PubChem | 162999412 |
| LOTUS | LTS0185586 |
| wikiData | Q105326604 |