(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-2-methyl-4-oxobutanoyl)amino]benzoate
| Internal ID | 48f8d4b9-44f1-4ad9-a884-766ca69cab16 |
| 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-2-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)C(C)CC(=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)C(C)CC(=O)OC |
| InChI | InChI=1S/C39H54N2O12/c1-8-41-18-36(19-52-34(45)22-11-9-10-12-25(22)40-33(44)20(2)15-28(43)50-6)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(51-7)31(36)38/h9-12,20,23-24,26-27,29-32,35,46-47H,8,13-19H2,1-7H3,(H,40,44) |
| InChI Key | LGKJBKOFVBHEJB-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-2-methyl-4-oxobutanoyl)amino]benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/61750b90-865b-11ee-823c-b726eb93098e.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-2-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 | 99.61% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.88% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.06% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.87% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.32% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.03% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.81% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.29% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.21% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.02% | 97.21% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 91.85% | 92.67% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.09% | 95.93% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.21% | 97.79% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.57% | 93.03% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.49% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.20% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.81% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.07% | 99.23% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.81% | 89.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.66% | 95.89% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 86.48% | 96.67% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 85.45% | 88.42% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.90% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.73% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.02% | 91.07% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.40% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.21% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 83.19% | 97.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.13% | 94.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.95% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.24% | 95.56% |
| CHEMBL3234 | P08631 | Tyrosine-protein kinase HCK | 81.51% | 88.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.60% | 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.
| Delphinium andersonii |
| PubChem | 14337190 |
| LOTUS | LTS0213516 |
| wikiData | Q105151419 |