[(1R,5R,8R,10R,11R,12S,14S,16R,17S)-7-(2-hydroxyethyl)-5-methyl-13-methylidene-6-oxo-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-12-yl] acetate
| Internal ID | 3a259100-93d8-4819-9d15-173c0ecbac79 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids |
| IUPAC Name | [(1R,5R,8R,10R,11R,12S,14S,16R,17S)-7-(2-hydroxyethyl)-5-methyl-13-methylidene-6-oxo-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-12-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H33NO5/c1-13-15-5-8-24(19(13)29-14(2)27)17(11-15)23-7-4-6-22(3)16(23)12-18(24)30-21(23)25(9-10-26)20(22)28/h15-19,21,26H,1,4-12H2,2-3H3/t15-,16+,17-,18+,19-,21+,22+,23-,24+/m0/s1 |
| InChI Key | WYKSAMLNQLQCAL-NIEMIRBYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H33NO5 |
| Molecular Weight | 415.50 g/mol |
| Exact Mass | 415.23587315 g/mol |
| Topological Polar Surface Area (TPSA) | 76.10 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of [(1R,5R,8R,10R,11R,12S,14S,16R,17S)-7-(2-hydroxyethyl)-5-methyl-13-methylidene-6-oxo-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-12-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/9f999a70-85f1-11ee-8293-4f129094bb26.jpg "2D Structure of [(1R,5R,8R,10R,11R,12S,14S,16R,17S)-7-(2-hydroxyethyl)-5-methyl-13-methylidene-6-oxo-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-12-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.20% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.10% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.09% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.57% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.69% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.65% | 91.19% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.75% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.95% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.45% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.66% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.20% | 92.62% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.20% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.09% | 89.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.82% | 95.38% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.46% | 91.07% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 82.32% | 98.46% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.97% | 92.50% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 81.46% | 97.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.35% | 93.04% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.13% | 93.10% |
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 | 101915843 |
| LOTUS | LTS0023446 |
| wikiData | Q105322359 |