(1S,2S,3S,4S,5R,6R,8R,9S,10R,13R,16R,17R)-8-ethoxy-11-ethyl-6,16-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-ol
| Internal ID | 7efbe479-87c3-4c16-8591-b846d8feedc4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | (1S,2S,3S,4S,5R,6R,8R,9S,10R,13R,16R,17R)-8-ethoxy-11-ethyl-6,16-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-ol |
| SMILES (Canonical) | CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6O)OC)OCC)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)OCC)OC)C |
| InChI | InChI=1S/C25H41NO4/c1-6-26-13-23(3)9-8-19(29-5)25-15-10-14-17(28-4)12-24(30-7-2,20(15)21(14)27)16(22(25)26)11-18(23)25/h14-22,27H,6-13H2,1-5H3/t14-,15-,16-,17+,18+,19+,20-,21-,22+,23-,24+,25+/m0/s1 |
| InChI Key | JGYRCOIPRDVLMU-AMODQTQTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H41NO4 |
| Molecular Weight | 419.60 g/mol |
| Exact Mass | 419.30355879 g/mol |
| Topological Polar Surface Area (TPSA) | 51.20 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of (1S,2S,3S,4S,5R,6R,8R,9S,10R,13R,16R,17R)-8-ethoxy-11-ethyl-6,16-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-ol](https://plantaedb.com/storage/docs/compounds/2023/11/c6689fc0-8660-11ee-b627-71661529eb73.jpg "2D Structure of (1S,2S,3S,4S,5R,6R,8R,9S,10R,13R,16R,17R)-8-ethoxy-11-ethyl-6,16-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-ol")
| 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 | 99.41% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.49% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.07% | 97.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 95.11% | 95.58% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.52% | 83.82% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.27% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.80% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.86% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.07% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.73% | 95.93% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 87.51% | 91.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.12% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.51% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.20% | 92.62% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.07% | 96.43% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 83.93% | 94.78% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 83.53% | 95.36% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 83.28% | 97.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.24% | 97.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.55% | 96.38% |
| CHEMBL204 | P00734 | Thrombin | 81.38% | 96.01% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.29% | 95.89% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 80.94% | 99.17% |
| CHEMBL228 | P31645 | Serotonin transporter | 80.47% | 95.51% |
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 variegatum |
| PubChem | 162995453 |
| LOTUS | LTS0177739 |
| wikiData | Q105127785 |