(1S,5R,8R,9R,10S,11R,13R,14S,15S,16R)-7-ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-11,14-diol
| Internal ID | 669c3f19-973f-4cb1-990e-aa6c2fd56e43 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids |
| IUPAC Name | (1S,5R,8R,9R,10S,11R,13R,14S,15S,16R)-7-ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-11,14-diol |
| SMILES (Canonical) | CCN1CC2(CCCC34C2CC(C31)C56C4C(C(CC5)C(=C)C6O)O)C |
| SMILES (Isomeric) | CCN1C[C@@]2(CCC[C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]56[C@H]4[C@H]([C@H](CC5)C(=C)[C@H]6O)O)C |
| InChI | InChI=1S/C22H33NO2/c1-4-23-11-20(3)7-5-8-22-15(20)10-14(18(22)23)21-9-6-13(12(2)19(21)25)16(24)17(21)22/h13-19,24-25H,2,4-11H2,1,3H3/t13-,14+,15-,16+,17-,18-,19-,20+,21+,22+/m1/s1 |
| InChI Key | OVXLNQAYPUEDSI-ZAWREGRRSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C22H33NO2 |
| Molecular Weight | 343.50 g/mol |
| Exact Mass | 343.251129295 g/mol |
| Topological Polar Surface Area (TPSA) | 43.70 Ų |
| XlogP | 2.40 |
| 26166-37-0 |
![2D Structure of (1S,5R,8R,9R,10S,11R,13R,14S,15S,16R)-7-ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-11,14-diol](https://plantaedb.com/storage/docs/compounds/2023/07/6c9ccf20-263f-11ee-98e2-7f0dab986aa0.jpg "2D Structure of (1S,5R,8R,9R,10S,11R,13R,14S,15S,16R)-7-ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-11,14-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 | 99.08% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.99% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.12% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.21% | 90.17% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 92.11% | 95.58% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.98% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.90% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.33% | 95.93% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.12% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.00% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.62% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.62% | 94.75% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 84.26% | 97.64% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.57% | 97.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.15% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.03% | 96.61% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 82.60% | 88.81% |
| CHEMBL4072 | P07858 | Cathepsin B | 81.74% | 93.67% |
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 barbatum |
| Aconitum carmichaelii |
| Aconitum japonicum |
| Aconitum nagarum |
| Delphinium denudatum |
| PubChem | 92854548 |
| NPASS | NPC12499 |
| LOTUS | LTS0193032 |
| wikiData | Q104888173 |