4-[2-[(11-Ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methoxycarbonyl]anilino]-4-oxobutanoic acid
| Internal ID | ee83bc10-377e-4597-8b83-faa687d40bf6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | 4-[2-[(11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methoxycarbonyl]anilino]-4-oxobutanoic acid |
| SMILES (Canonical) | CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CCC(=O)O |
| SMILES (Isomeric) | CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CCC(=O)O |
| InChI | InChI=1S/C36H50N2O11/c1-6-38-17-33(18-49-31(42)19-9-7-8-10-22(19)37-25(39)11-12-26(40)41)14-13-24(46-3)35-21-15-20-23(45-2)16-34(43,27(21)28(20)47-4)36(44,32(35)38)30(48-5)29(33)35/h7-10,20-21,23-24,27-30,32,43-44H,6,11-18H2,1-5H3,(H,37,39)(H,40,41) |
| InChI Key | CBLCGZHNLSSEEU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H50N2O11 |
| Molecular Weight | 686.80 g/mol |
| Exact Mass | 686.34146042 g/mol |
| Topological Polar Surface Area (TPSA) | 173.00 Ų |
| XlogP | -1.50 |
| There are no found synonyms. |
![2D Structure of 4-[2-[(11-Ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methoxycarbonyl]anilino]-4-oxobutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/7a6f7ae0-857a-11ee-b179-e1a2c717a37b.jpg "2D Structure of 4-[2-[(11-Ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methoxycarbonyl]anilino]-4-oxobutanoic acid")
| 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 | 99.32% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.64% | 90.17% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 94.23% | 92.67% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.36% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.90% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.74% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.50% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.91% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.68% | 97.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.00% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.81% | 98.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 86.72% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.76% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.56% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.54% | 93.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.06% | 93.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.52% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 82.22% | 97.50% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.72% | 89.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.33% | 99.17% |
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 gigas |
| PubChem | 14760678 |
| LOTUS | LTS0171942 |
| wikiData | Q104952486 |