[(1S,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-16-hydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
| Internal ID | e2125948-7c65-4c30-abde-9ad968208987 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | [(1S,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-16-hydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H45NO8/c1-6-34-16-31(17-38-3)13-12-23(36)33-21-14-20-22(39-4)15-32(42-18(2)35,25(29(33)34)27(40-5)28(31)33)24(21)26(20)41-30(37)19-10-8-7-9-11-19/h7-11,20-29,36H,6,12-17H2,1-5H3/t20-,21-,22+,23+,24-,25+,26+,27+,28-,29-,31+,32-,33+/m1/s1 |
| InChI Key | XLRLDVRIQBZJPD-NWPPUUMPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H45NO8 |
| Molecular Weight | 583.70 g/mol |
| Exact Mass | 583.31451739 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-16-hydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/1f55d9d0-85ed-11ee-bc56-fdbd1b7fa35e.jpg "2D Structure of [(1S,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-16-hydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.54% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.26% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.56% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.73% | 98.95% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 95.17% | 94.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.71% | 97.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.34% | 94.62% |
| CHEMBL5028 | O14672 | ADAM10 | 88.10% | 97.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.84% | 96.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.38% | 93.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.50% | 91.19% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.94% | 97.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.79% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.28% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.61% | 97.14% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.59% | 83.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.41% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.09% | 96.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.03% | 85.14% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.88% | 92.67% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.23% | 94.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.10% | 97.25% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.08% | 92.62% |
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 |
| PubChem | 21551299 |
| LOTUS | LTS0037561 |
| wikiData | Q105330306 |