[(1R,2S,4S,7R,8S,9S,10S,11R,12S)-8-acetyloxy-12-ethoxy-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-9-yl] acetate
| Internal ID | 2d1885be-beca-4906-bc54-101b5182d4e4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids |
| IUPAC Name | [(1R,2S,4S,7R,8S,9S,10S,11R,12S)-8-acetyloxy-12-ethoxy-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-9-yl] acetate |
| SMILES (Canonical) | CCOC1C2(CCCC3(C2C(C(C45C3CC(CC4)C(=C)C5)OC(=O)C)OC(=O)C)C=N1)C |
| SMILES (Isomeric) | CCO[C@H]1[C@@]2(CCC[C@@]3([C@@H]2[C@@H]([C@H]([C@]45[C@H]3C[C@H](CC4)C(=C)C5)OC(=O)C)OC(=O)C)C=N1)C |
| InChI | InChI=1S/C26H37NO5/c1-6-30-23-24(5)9-7-10-26(14-27-23)19-12-18-8-11-25(19,13-15(18)2)22(32-17(4)29)20(21(24)26)31-16(3)28/h14,18-23H,2,6-13H2,1,3-5H3/t18-,19+,20-,21+,22+,23-,24+,25+,26+/m0/s1 |
| InChI Key | LTWXXIIYQUHZIH-PWJDEQPXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H37NO5 |
| Molecular Weight | 443.60 g/mol |
| Exact Mass | 443.26717328 g/mol |
| Topological Polar Surface Area (TPSA) | 74.20 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,4S,7R,8S,9S,10S,11R,12S)-8-acetyloxy-12-ethoxy-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-9-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/56604f30-862e-11ee-8369-2ba72f886b34.jpg "2D Structure of [(1R,2S,4S,7R,8S,9S,10S,11R,12S)-8-acetyloxy-12-ethoxy-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-9-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 | 97.80% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.33% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.46% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.19% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.35% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.90% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.79% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.22% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.42% | 92.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.76% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.68% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.83% | 92.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.84% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.58% | 95.89% |
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.
| Spiraea japonica |
| PubChem | 101031346 |
| LOTUS | LTS0080825 |
| wikiData | Q105157242 |