(4-Acetyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-[(4-methoxy-3-methyl-4-oxobutanoyl)amino]benzoate
| Internal ID | 440fd2e0-11b1-4b91-8347-981c94f74ec5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | (4-acetyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-[(4-methoxy-3-methyl-4-oxobutanoyl)amino]benzoate |
| SMILES (Canonical) | CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC(=O)C)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CC(C)C(=O)OC |
| SMILES (Isomeric) | CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC(=O)C)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CC(C)C(=O)OC |
| InChI | InChI=1S/C39H54N2O12/c1-8-41-18-36(19-52-34(45)22-11-9-10-12-25(22)40-28(43)15-20(2)33(44)51-7)14-13-27(49-5)38-24-16-23-26(48-4)17-37(46,29(24)30(23)53-21(3)42)39(47,35(38)41)32(50-6)31(36)38/h9-12,20,23-24,26-27,29-32,35,46-47H,8,13-19H2,1-7H3,(H,40,43) |
| InChI Key | LUINJWNTBNQUHJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H54N2O12 |
| Molecular Weight | 742.90 g/mol |
| Exact Mass | 742.36767516 g/mol |
| Topological Polar Surface Area (TPSA) | 179.00 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of (4-Acetyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-[(4-methoxy-3-methyl-4-oxobutanoyl)amino]benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/6a003150-860a-11ee-80be-29daaa340a52.jpg "2D Structure of (4-Acetyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-[(4-methoxy-3-methyl-4-oxobutanoyl)amino]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 | 99.60% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.63% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.36% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.31% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.46% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.11% | 98.95% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 92.93% | 92.67% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.54% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.40% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.78% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.74% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.41% | 97.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.85% | 89.62% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.30% | 97.21% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.20% | 95.93% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.65% | 96.38% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 88.18% | 91.65% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.01% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.04% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.82% | 93.03% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 86.48% | 96.67% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.43% | 92.62% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.03% | 97.79% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.60% | 94.08% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.13% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.07% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.76% | 93.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.64% | 96.47% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.78% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.93% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.58% | 91.07% |
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.
| Delphinium andersonii |
| PubChem | 162962719 |
| LOTUS | LTS0180620 |
| wikiData | Q105157463 |