(1S,4S,5R,6S,8S,9S,10R,13R,16S)-11-ethyl-4,6-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,16-diol
| Internal ID | 3009e2eb-cfe1-48d3-8568-130b4e40a284 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | (1S,5R,6S,8S,9S,10R,13R,16S)-11-ethyl-4,6-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,16-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H37NO4/c1-5-24-11-21(2)7-6-17(25)23-13-8-12-15(27-3)10-22(26,18(13)19(12)28-4)14(20(23)24)9-16(21)23/h12-20,25-26H,5-11H2,1-4H3/t12-,13?,14+,15+,16?,17+,18?,19?,20-,21+,22+,23-/m1/s1 |
| InChI Key | PEUHZLSMLRCFJM-IFHXUIKGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H37NO4 |
| Molecular Weight | 391.50 g/mol |
| Exact Mass | 391.27225866 g/mol |
| Topological Polar Surface Area (TPSA) | 62.20 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of (1S,4S,5R,6S,8S,9S,10R,13R,16S)-11-ethyl-4,6-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,16-diol](https://plantaedb.com/storage/docs/compounds/2023/11/09345f90-8653-11ee-83f1-13945f14b30a.jpg "2D Structure of (1S,4S,5R,6S,8S,9S,10R,13R,16S)-11-ethyl-4,6-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,16-diol")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.03% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.74% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.08% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.96% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.52% | 96.38% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 93.33% | 95.58% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.09% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.89% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.63% | 96.43% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 87.34% | 91.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.30% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.48% | 94.45% |
| CHEMBL204 | P00734 | Thrombin | 86.06% | 96.01% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 86.01% | 98.99% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 85.39% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.18% | 95.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.92% | 95.93% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.53% | 97.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.39% | 85.14% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.37% | 90.24% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.13% | 97.28% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 81.63% | 92.38% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.53% | 82.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.51% | 86.33% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 81.13% | 99.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.96% | 92.86% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.87% | 98.95% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.12% | 95.38% |
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 karakolicum |
| PubChem | 145994467 |
| LOTUS | LTS0038136 |
| wikiData | Q105207363 |