(1S,2R,3R,4S,5S,6S,8S,9S,10R,13R,16S,17R)-11-ethyl-6,16-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol
| Internal ID | 7b52cdcb-c45a-4503-baef-3c9665e69fcd |
| 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,16S,17R)-11-ethyl-6,16-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol |
| SMILES (Canonical) | CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6O)OC)O)OC)C |
| SMILES (Isomeric) | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC)C |
| InChI | InChI=1S/C23H37NO4/c1-5-24-11-21(2)7-6-17(28-4)23-13-8-12-15(27-3)10-22(26,18(13)19(12)25)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 | NGWMZXLZSGJSRI-VHNKBEDGSA-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,2R,3R,4S,5S,6S,8S,9S,10R,13R,16S,17R)-11-ethyl-6,16-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol](https://plantaedb.com/storage/docs/compounds/2023/11/bc748b00-86ad-11ee-be81-cfe456f8f851.jpg "2D Structure of (1S,2R,3R,4S,5S,6S,8S,9S,10R,13R,16S,17R)-11-ethyl-6,16-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.31% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.23% | 97.25% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 94.66% | 95.58% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.67% | 90.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.58% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.53% | 97.09% |
| CHEMBL204 | P00734 | Thrombin | 93.41% | 96.01% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.20% | 92.94% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.12% | 85.14% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 92.30% | 91.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.92% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.63% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.68% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.80% | 94.45% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 86.71% | 95.36% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 86.15% | 98.99% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.97% | 96.43% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.47% | 83.82% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 84.39% | 100.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 83.69% | 94.78% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.00% | 97.50% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 82.53% | 97.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.44% | 97.14% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.95% | 95.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.90% | 94.75% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.28% | 82.38% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 81.27% | 92.38% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.03% | 92.62% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 80.56% | 91.96% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 80.11% | 87.16% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.00% | 98.95% |
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 raddeanum |
| Aconitum variegatum |
| Aconitum vilmorinianum |
| PubChem | 101297639 |
| LOTUS | LTS0039155 |
| wikiData | Q104403463 |