(11-Ethyl-3,8,16-trihydroxy-4,6-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate
| Internal ID | c8032f67-dd12-49a0-a889-8e410a9c75c7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | (11-ethyl-3,8,16-trihydroxy-4,6-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate |
| SMILES (Canonical) | CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5(C6OC)O)OC)O)O)COC(=O)C7=CC=CC=C7N8C(=O)CCC8=O |
| SMILES (Isomeric) | CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5(C6OC)O)OC)O)O)COC(=O)C7=CC=CC=C7N8C(=O)CCC8=O |
| InChI | InChI=1S/C34H44N2O9/c1-4-35-16-31(17-45-30(40)18-7-5-6-8-21(18)36-26(38)9-10-27(36)39)12-11-25(37)33-23(31)14-20(28(33)35)32(41)15-22(43-2)19-13-24(33)34(32,42)29(19)44-3/h5-8,19-20,22-25,28-29,37,41-42H,4,9-17H2,1-3H3 |
| InChI Key | WEVBUMJYIBGGGN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H44N2O9 |
| Molecular Weight | 624.70 g/mol |
| Exact Mass | 624.30468099 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of (11-Ethyl-3,8,16-trihydroxy-4,6-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/8aa4c450-8607-11ee-8bca-75febdef6b64.jpg "2D Structure of (11-Ethyl-3,8,16-trihydroxy-4,6-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 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 | 98.57% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.42% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.71% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.93% | 98.95% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 89.75% | 92.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.65% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.35% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.14% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.64% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.93% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.94% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.19% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.16% | 95.93% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.48% | 98.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.44% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.25% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.15% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.10% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 81.14% | 97.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.07% | 93.03% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.89% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.17% | 100.00% |
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 | 163192602 |
| LOTUS | LTS0146834 |
| wikiData | Q105303597 |