CID 14312978
| Internal ID | fc01faa7-b824-4b97-a29a-c618b4b4bdf7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | (11-ethyl-4,8,9-trihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-acetamidobenzoate |
| SMILES (Canonical) | CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6O)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)C |
| SMILES (Isomeric) | CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6O)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)C |
| InChI | InChI=1S/C33H46N2O9/c1-6-35-15-30(16-44-28(38)18-9-7-8-10-21(18)34-17(2)36)12-11-23(42-4)32-20-13-19-22(41-3)14-31(39,24(20)25(19)37)33(40,29(32)35)27(43-5)26(30)32/h7-10,19-20,22-27,29,37,39-40H,6,11-16H2,1-5H3,(H,34,36) |
| InChI Key | GVZZOVYQNAEUTQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H46N2O9 |
| Molecular Weight | 614.70 g/mol |
| Exact Mass | 614.32033105 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | 0.80 |
| 63596-61-2 |
| (11-Ethyl-4,8,9-trihydroxy-6,16,18-trimethoxy-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 | 99.42% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.65% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.39% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.14% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.97% | 97.09% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 92.93% | 92.67% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.05% | 97.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.59% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.38% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.19% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.10% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.86% | 98.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.84% | 93.03% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 86.53% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.42% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.95% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.49% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.02% | 91.07% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.64% | 89.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.96% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.64% | 94.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.56% | 97.21% |
| CHEMBL5028 | O14672 | ADAM10 | 82.55% | 97.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.46% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.42% | 94.45% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.85% | 96.67% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.68% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.69% | 92.62% |
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 tanguticum |
| PubChem | 14312978 |
| LOTUS | LTS0233457 |
| wikiData | Q105022089 |