20-Ethyl-6,14,16-trimethoxy-4-(methoxymethyl)aconitane-1,7,8-triol
| Internal ID | ad302876-48a9-4483-8526-c91c0986b129 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | 11-ethyl-4,6,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9,16-triol |
| SMILES (Canonical) | CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)O)COC |
| SMILES (Isomeric) | CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)O)COC |
| InChI | InChI=1S/C25H41NO7/c1-6-26-11-22(12-30-2)8-7-16(27)24-14-9-13-15(31-3)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3 |
| InChI Key | JVBLTQQBEQQLEV-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H41NO7 |
| Molecular Weight | 467.60 g/mol |
| Exact Mass | 467.28830265 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | -0.60 |
| Acomonine |
| 509-18-2 |
| 11-ethyl-4,6,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9,16-triol |
| 20-Ethyl-6,14,16-trimethoxy-4-(methoxymethyl)aconitane-1,7,8-triol |
| DTXSID00871717 |
| JVBLTQQBEQQLEV-UHFFFAOYSA-N |
| Aconitane-1,7,8-triol, 20-ethyl-6,14,16-trimethoxy-4-(methoxymethyl)-, (1.alpha.,6.beta.,14.alpha.,16.beta.)- |
| AKOS000635417 |
| 20-Ethyl-6,14,16-trimethoxy-4-(methoxymethyl)aconitane-1,7,8-triol, (1.alpha.,6.beta.,14.alpha.,16.beta.)- |
| Aconitane-1,7,8-triol, 16-ethyl-6,10,19-trimethoxy-4-(methoxymethyl)-, (1.alpha.,6.beta.,10.alpha.,19.beta.)- |
| 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 | 98.74% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.71% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.05% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.70% | 96.38% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.15% | 95.93% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.17% | 85.14% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 90.87% | 95.52% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.51% | 90.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.55% | 96.61% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.90% | 95.58% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.24% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.76% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.03% | 97.21% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 85.67% | 98.99% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.29% | 96.43% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.73% | 97.28% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.50% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.21% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.05% | 95.89% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.82% | 97.50% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 82.44% | 95.36% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.42% | 92.94% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 82.28% | 92.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.81% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.60% | 92.62% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.50% | 95.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.47% | 97.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.08% | 93.03% |
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 karakolicum |
| Aconitum variegatum |
| Delphinium flexuosum var. buschianum |
| Delphinium tatsienense |
| PubChem | 92118 |
| LOTUS | LTS0108678 |
| wikiData | Q105135571 |