(8-Ethoxy-11-ethyl-4-hydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-acetamidobenzoate
| Internal ID | f515654d-fc66-4117-964a-0031816a13f5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | (8-ethoxy-11-ethyl-4-hydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-acetamidobenzoate |
| SMILES (Canonical) | CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6O)OC)OCC)OC)COC(=O)C7=CC=CC=C7NC(=O)C |
| SMILES (Isomeric) | CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6O)OC)OCC)OC)COC(=O)C7=CC=CC=C7NC(=O)C |
| InChI | InChI=1S/C34H48N2O7/c1-6-36-17-32(18-42-31(39)20-10-8-9-11-24(20)35-19(3)37)13-12-27(41-5)34-22-14-21-25(40-4)16-33(43-7-2,28(22)29(21)38)23(30(34)36)15-26(32)34/h8-11,21-23,25-30,38H,6-7,12-18H2,1-5H3,(H,35,37) |
| InChI Key | YYJACUOBAIGNGR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H48N2O7 |
| Molecular Weight | 596.80 g/mol |
| Exact Mass | 596.34615187 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of (8-Ethoxy-11-ethyl-4-hydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-acetamidobenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/e5772760-881c-11ee-bfac-adcdb2c68b2a.jpg "2D Structure of (8-Ethoxy-11-ethyl-4-hydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-acetamidobenzoate")
| 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 | 99.39% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.13% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.92% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.88% | 90.17% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 91.27% | 92.67% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.61% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.58% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.25% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.58% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.04% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.84% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.49% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.55% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.49% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.19% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.82% | 97.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.79% | 98.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.73% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.60% | 95.93% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.59% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.51% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.54% | 93.03% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.08% | 92.62% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 81.69% | 95.93% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.01% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.00% | 94.33% |
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 talassicum |
| PubChem | 163083536 |
| LOTUS | LTS0082840 |
| wikiData | Q105368663 |