[(1R,2S,3S,4S,5S,6R,8R,9S,10R,13R,16S,17R)-11-ethyl-8-hydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
| Internal ID | cb00c0d2-dd37-4ecb-b1eb-7bfaa973db7e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Lappaconitine-type diterpenoid alkaloids |
| IUPAC Name | [(1R,2S,3S,4S,5S,6R,8R,9S,10R,13R,16S,17R)-11-ethyl-8-hydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H37NO5/c1-5-25-11-13-6-7-19(29-4)24-15(13)9-17(22(24)25)23(27)10-18(28-3)14-8-16(24)20(23)21(14)30-12(2)26/h13-22,27H,5-11H2,1-4H3/t13-,14-,15+,16-,17-,18+,19-,20-,21-,22+,23+,24-/m0/s1 |
| InChI Key | MLYKFKUTKJPICF-KACIVHQVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H37NO5 |
| Molecular Weight | 419.60 g/mol |
| Exact Mass | 419.26717328 g/mol |
| Topological Polar Surface Area (TPSA) | 68.20 Ų |
| XlogP | 1.80 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,3S,4S,5S,6R,8R,9S,10R,13R,16S,17R)-11-ethyl-8-hydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4fa43f20-82be-11ee-8758-cd928fa20398.jpg "2D Structure of [(1R,2S,3S,4S,5S,6R,8R,9S,10R,13R,16S,17R)-11-ethyl-8-hydroxy-6,16-dimethoxy-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 | 99.61% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.13% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.09% | 85.14% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 93.10% | 95.58% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.93% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.89% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.20% | 92.94% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 89.00% | 94.33% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 87.93% | 95.36% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.20% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.03% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.49% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.79% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.63% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.49% | 97.21% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.52% | 92.50% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.41% | 91.03% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 83.19% | 98.99% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.03% | 97.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.98% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.51% | 100.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.15% | 90.24% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.99% | 95.50% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.17% | 94.78% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.09% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.86% | 86.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.81% | 97.28% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.68% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.27% | 97.14% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.18% | 100.00% |
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 toxicum |
| PubChem | 162950447 |
| LOTUS | LTS0126277 |
| wikiData | Q105167330 |