(1S,2R,3R,4S,5S,6S,8S,9S,10R,13R,14R,16S,17S)-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,14-triol
| Internal ID | 4b544d40-a8a2-4acc-8bf1-87c24cd818df |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | (1S,2R,3R,4S,5S,6S,8S,9S,10R,13R,14R,16S,17S)-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,14-triol |
| SMILES (Canonical) | CCN1CC2(C3CC4C1C3(C5CC6C(CC4(C5C6O)O)OC)C(CC2O)OC)COC |
| SMILES (Isomeric) | CCN1C[C@]2([C@H]3C[C@H]4[C@@H]1[C@@]3([C@@H]5C[C@@H]6[C@H](C[C@]4([C@H]5[C@H]6O)O)OC)[C@H](C[C@H]2O)OC)COC |
| InChI | InChI=1S/C24H39NO6/c1-5-25-10-22(11-29-2)16-7-14-21(25)24(16,18(31-4)8-17(22)26)13-6-12-15(30-3)9-23(14,28)19(13)20(12)27/h12-21,26-28H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17-,18+,19-,20+,21-,22-,23+,24-/m1/s1 |
| InChI Key | SLFGQGAUNFEYSM-XNVGFWRUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H39NO6 |
| Molecular Weight | 437.60 g/mol |
| Exact Mass | 437.27773796 g/mol |
| Topological Polar Surface Area (TPSA) | 91.60 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of (1S,2R,3R,4S,5S,6S,8S,9S,10R,13R,14R,16S,17S)-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,14-triol](https://plantaedb.com/storage/docs/compounds/2023/11/2db94c60-863e-11ee-b613-05882ffbb9e1.jpg "2D Structure of (1S,2R,3R,4S,5S,6S,8S,9S,10R,13R,14R,16S,17S)-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,14-triol")
| 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 | 99.12% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.14% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.00% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.20% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.75% | 92.94% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.66% | 95.58% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 87.77% | 87.16% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.81% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.60% | 96.38% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 86.07% | 87.45% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.93% | 91.03% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.87% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.37% | 94.45% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.34% | 82.38% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 84.83% | 95.36% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.65% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.18% | 98.95% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 83.87% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.65% | 95.93% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 82.71% | 92.38% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.61% | 97.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.03% | 96.43% |
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 macrorhynchum |
| Aconitum nasutum |
| PubChem | 101995306 |
| LOTUS | LTS0115462 |
| wikiData | Q105255266 |