[(1S,2S,4R,8R,10S)-8-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] propanoate
| Internal ID | 5f3dcd17-2e71-469c-b23d-292d7986c1fe |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [(1S,2S,4R,8R,10S)-8-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] propanoate |
| SMILES (Canonical) | CCC(=O)OC1CC(C(=O)CCC2(C(O2)C3C1=C(C(=O)O3)COC(=O)C)C)(C)OC(=O)C |
| SMILES (Isomeric) | CCC(=O)O[C@H]1C[C@@](C(=O)CC[C@@]2([C@@H](O2)[C@@H]3C1=C(C(=O)O3)COC(=O)C)C)(C)OC(=O)C |
| InChI | InChI=1S/C22H28O10/c1-6-16(26)29-14-9-22(5,31-12(3)24)15(25)7-8-21(4)19(32-21)18-17(14)13(20(27)30-18)10-28-11(2)23/h14,18-19H,6-10H2,1-5H3/t14-,18-,19-,21+,22+/m0/s1 |
| InChI Key | NLBVKOUQJBBHNV-IRAZOYJJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H28O10 |
| Molecular Weight | 452.50 g/mol |
| Exact Mass | 452.16824709 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,4R,8R,10S)-8-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/cdabcc40-8733-11ee-bfed-139453382681.jpg "2D Structure of [(1S,2S,4R,8R,10S)-8-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] propanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.31% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.85% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.60% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.11% | 91.11% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.78% | 98.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.89% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.11% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.40% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.76% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.00% | 92.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.31% | 90.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.09% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.02% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.67% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.62% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.58% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.78% | 89.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.78% | 97.79% |
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.
| Cyrtocymura scorpioides |
| PubChem | 101012542 |
| LOTUS | LTS0085768 |
| wikiData | Q105181255 |