20-Ethyl-16-methoxy-4-(methoxymethyl)aconitane-1,8,14-triol
| Internal ID | 7d5f81f5-e7c3-4998-bb59-1bc336bd517e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | (1S,5S,6S,8S,13R,16S)-11-ethyl-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol |
| SMILES (Canonical) | CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6O)OC)O)O)COC |
| SMILES (Isomeric) | CCN1C[C@]2(CC[C@@H]([C@@]34C2CC(C31)[C@]5(C[C@@H]([C@H]6CC4C5C6O)OC)O)O)COC |
| InChI | InChI=1S/C23H37NO5/c1-4-24-10-21(11-28-2)6-5-17(25)23-13-7-12-15(29-3)9-22(27,18(13)19(12)26)14(20(23)24)8-16(21)23/h12-20,25-27H,4-11H2,1-3H3/t12-,13?,14?,15+,16?,17+,18?,19?,20?,21-,22+,23-/m1/s1 |
| InChI Key | RBSZCNOWHDHRFZ-CFIIAAHPSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C23H37NO5 |
| Molecular Weight | 407.50 g/mol |
| Exact Mass | 407.26717328 g/mol |
| Topological Polar Surface Area (TPSA) | 82.40 Ų |
| XlogP | 0.40 |
| DTXSID90997692 |
| 7633-68-3 |
| (1S,5S,6S,8S,13R,16S)-11-Ethyl-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.39% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.37% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.80% | 85.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.16% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.64% | 97.09% |
| CHEMBL204 | P00734 | Thrombin | 93.33% | 96.01% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 92.37% | 95.58% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.79% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.46% | 90.17% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 89.52% | 91.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.24% | 100.00% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 89.20% | 98.99% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.46% | 92.94% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.77% | 95.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.72% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.88% | 96.43% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 85.54% | 92.38% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.85% | 97.50% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 84.75% | 95.52% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.55% | 90.24% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.90% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.51% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.48% | 95.89% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 83.43% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.48% | 94.45% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.98% | 82.38% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 81.78% | 95.36% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.12% | 89.62% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.10% | 92.86% |
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 napellus subsp. lusitanicum |
| Aconitum talassicum |
| Delphinium crispulum |
| Delphinium denudatum |
| PubChem | 3084020 |
| LOTUS | LTS0264100 |
| wikiData | Q105233325 |