(11-Ethyl-8-hydroxy-6,16-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) acetate
| Internal ID | 5d0dcbb6-f3ec-427b-9195-61793ea7f766 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | (11-ethyl-8-hydroxy-6,16-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) acetate |
| SMILES (Canonical) | CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6OC(=O)C)OC)O)OC)C |
| SMILES (Isomeric) | CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6OC(=O)C)OC)O)OC)C |
| InChI | InChI=1S/C25H39NO5/c1-6-26-12-23(3)8-7-19(30-5)25-15-9-14-17(29-4)11-24(28,16(22(25)26)10-18(23)25)20(15)21(14)31-13(2)27/h14-22,28H,6-12H2,1-5H3 |
| InChI Key | VYNDUGHWSKLKFB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H39NO5 |
| Molecular Weight | 433.60 g/mol |
| Exact Mass | 433.28282334 g/mol |
| Topological Polar Surface Area (TPSA) | 68.20 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of (11-Ethyl-8-hydroxy-6,16-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/d4770960-826b-11ee-a804-631c995c896b.jpg "2D Structure of (11-Ethyl-8-hydroxy-6,16-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) 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 | 99.54% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.20% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.46% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.70% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.86% | 96.38% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.42% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.67% | 91.19% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 90.22% | 95.58% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.05% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.87% | 97.09% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 88.04% | 91.03% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.09% | 94.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.21% | 93.00% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 85.69% | 98.99% |
| CHEMBL204 | P00734 | Thrombin | 85.45% | 96.01% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.22% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.75% | 82.69% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 84.63% | 95.36% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.00% | 97.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.49% | 97.28% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.46% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.15% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.88% | 86.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.66% | 89.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.51% | 92.62% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.89% | 92.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.64% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.33% | 95.89% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.11% | 94.78% |
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.
| Aconitum variegatum |
| PubChem | 14139442 |
| LOTUS | LTS0276387 |
| wikiData | Q105299098 |