(11-Ethyl-4,8-dihydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-acetamidobenzoate
| Internal ID | b3623a47-2c7b-40c0-9a7c-d63f1ae38c1c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | (11-ethyl-4,8-dihydroxy-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)O)OC)COC(=O)C7=CC=CC=C7NC(=O)C |
| SMILES (Isomeric) | CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6O)OC)O)OC)COC(=O)C7=CC=CC=C7NC(=O)C |
| InChI | InChI=1S/C32H44N2O7/c1-5-34-15-30(16-41-29(37)18-8-6-7-9-22(18)33-17(2)35)11-10-25(40-4)32-20-12-19-23(39-3)14-31(38,26(20)27(19)36)21(28(32)34)13-24(30)32/h6-9,19-21,23-28,36,38H,5,10-16H2,1-4H3,(H,33,35) |
| InChI Key | BTJGSIVUSIUKPV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H44N2O7 |
| Molecular Weight | 568.70 g/mol |
| Exact Mass | 568.31485175 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of (11-Ethyl-4,8-dihydroxy-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/2023/11/3adafb50-8755-11ee-a68d-151f03ec7b07.jpg "2D Structure of (11-Ethyl-4,8-dihydroxy-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 | 99.30% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.27% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.85% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.70% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.37% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.00% | 97.25% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 89.95% | 92.67% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.08% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.79% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.59% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.45% | 82.69% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.35% | 98.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.32% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.26% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.62% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.30% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.74% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.59% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.14% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.54% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.08% | 95.89% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.46% | 89.62% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.41% | 96.67% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.27% | 96.38% |
| CHEMBL5028 | O14672 | ADAM10 | 82.17% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.13% | 94.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.73% | 93.00% |
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 talassicum |
| PubChem | 73834227 |
| LOTUS | LTS0129007 |
| wikiData | Q104945662 |