[4-Acetyloxy-11-ethyl-16-hydroxy-13-(hydroxymethyl)-6-methoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] 2-(2,5-dioxopyrrolidin-1-yl)benzoate
| Internal ID | f885ea8d-4e70-42ae-a101-2d5d60df9a93 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | [4-acetyloxy-11-ethyl-16-hydroxy-13-(hydroxymethyl)-6-methoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] 2-(2,5-dioxopyrrolidin-1-yl)benzoate |
| SMILES (Canonical) | CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6OC(=O)C)OC)OC(=O)C7=CC=CC=C7N8C(=O)CCC8=O)O)CO |
| SMILES (Isomeric) | CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6OC(=O)C)OC)OC(=O)C7=CC=CC=C7N8C(=O)CCC8=O)O)CO |
| InChI | InChI=1S/C35H44N2O9/c1-4-36-16-33(17-38)12-11-26(40)35-21-13-20-24(44-3)15-34(22(31(35)36)14-25(33)35,29(21)30(20)45-18(2)39)46-32(43)19-7-5-6-8-23(19)37-27(41)9-10-28(37)42/h5-8,20-22,24-26,29-31,38,40H,4,9-17H2,1-3H3 |
| InChI Key | GPAIZBJPBOMHMI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H44N2O9 |
| Molecular Weight | 636.70 g/mol |
| Exact Mass | 636.30468099 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of [4-Acetyloxy-11-ethyl-16-hydroxy-13-(hydroxymethyl)-6-methoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] 2-(2,5-dioxopyrrolidin-1-yl)benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/14cd1890-83d7-11ee-bc89-0d4014ffaf6f.jpg "2D Structure of [4-Acetyloxy-11-ethyl-16-hydroxy-13-(hydroxymethyl)-6-methoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] 2-(2,5-dioxopyrrolidin-1-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.27% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.77% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.36% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.12% | 94.45% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 92.95% | 94.08% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.87% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.02% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.83% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.59% | 90.17% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 87.85% | 92.67% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.73% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.59% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.23% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.77% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.54% | 91.07% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.12% | 85.14% |
| CHEMBL204 | P00734 | Thrombin | 82.61% | 96.01% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.45% | 97.25% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.29% | 94.62% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.45% | 92.62% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.19% | 98.03% |
| CHEMBL5028 | O14672 | ADAM10 | 81.16% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.62% | 99.23% |
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 sinomontanum |
| PubChem | 163195751 |
| LOTUS | LTS0231642 |
| wikiData | Q105014743 |