(11-Ethyl-19-hydroxy-5-methyl-18-methylidene-9-oxa-11-azaheptacyclo[15.2.1.01,14.02,12.04,13.05,10.08,13]icosan-16-yl) acetate
| Internal ID | ca4a3121-4d17-4453-a74d-3bf1b859fbf4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (11-ethyl-19-hydroxy-5-methyl-18-methylidene-9-oxa-11-azaheptacyclo[15.2.1.01,14.02,12.04,13.05,10.08,13]icosan-16-yl) acetate |
| SMILES (Canonical) | CCN1C2C3CC4C2(C5CCC4(C1O5)C)C6C37CC(C(C6)OC(=O)C)C(=C)C7O |
| SMILES (Isomeric) | CCN1C2C3CC4C2(C5CCC4(C1O5)C)C6C37CC(C(C6)OC(=O)C)C(=C)C7O |
| InChI | InChI=1S/C24H33NO4/c1-5-25-19-14-8-16-22(4)7-6-18(29-21(22)25)24(16,19)17-9-15(28-12(3)26)13-10-23(14,17)20(27)11(13)2/h13-21,27H,2,5-10H2,1,3-4H3 |
| InChI Key | YRUSHCSMDUSKBH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H33NO4 |
| Molecular Weight | 399.50 g/mol |
| Exact Mass | 399.24095853 g/mol |
| Topological Polar Surface Area (TPSA) | 59.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of (11-Ethyl-19-hydroxy-5-methyl-18-methylidene-9-oxa-11-azaheptacyclo[15.2.1.01,14.02,12.04,13.05,10.08,13]icosan-16-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/d05386b0-87ee-11ee-9192-e569ad121051.jpg "2D Structure of (11-Ethyl-19-hydroxy-5-methyl-18-methylidene-9-oxa-11-azaheptacyclo[15.2.1.01,14.02,12.04,13.05,10.08,13]icosan-16-yl) acetate")
| 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 | 98.20% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.02% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.44% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.59% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.56% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.09% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.83% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.56% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.17% | 86.33% |
| CHEMBL204 | P00734 | Thrombin | 85.22% | 96.01% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.17% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.05% | 98.95% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.38% | 97.28% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.84% | 96.43% |
| CHEMBL240 | Q12809 | HERG | 82.74% | 89.76% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.56% | 92.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.04% | 82.69% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.54% | 97.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.32% | 91.11% |
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 japonicum |
| Aconitum napellus |
| PubChem | 162852892 |
| LOTUS | LTS0224343 |
| wikiData | Q105353106 |