[8-Acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
| Internal ID | 02d22d6e-d9ae-4200-8163-3f0a20fbb6be |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | [8-acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| SMILES (Canonical) | CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=CC=C7)O)OC)OC(=O)C)OC)OC)COC |
| SMILES (Isomeric) | CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=CC=C7)O)OC)OC(=O)C)OC)OC)COC |
| InChI | InChI=1S/C34H47NO9/c1-7-35-17-31(18-39-3)14-13-22(40-4)34-21-15-32(38)23(41-5)16-33(44-19(2)36,25(28(34)35)26(42-6)27(31)34)24(21)29(32)43-30(37)20-11-9-8-10-12-20/h8-12,21-29,38H,7,13-18H2,1-6H3 |
| InChI Key | SENAVQJHBYGFIW-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H47NO9 |
| Molecular Weight | 613.70 g/mol |
| Exact Mass | 613.32508208 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of [8-Acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-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/a4f7f540-8589-11ee-9929-4f64da315c30.jpg "2D Structure of [8-Acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.30% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.18% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.81% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.34% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.84% | 85.14% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 93.74% | 94.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.39% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.79% | 97.25% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.35% | 94.62% |
| CHEMBL5028 | O14672 | ADAM10 | 85.18% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.01% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.87% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.56% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.06% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.26% | 90.00% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 80.14% | 96.47% |
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 |
| Delphinium staphisagria |
| PubChem | 12302865 |
| LOTUS | LTS0134148 |
| wikiData | Q105251301 |