[(1S,2S,3aR,5E,13S,13aS)-3a-acetyloxy-13-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,7,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] 2-methylpropanoate
| Internal ID | 58b6f305-a940-435b-aa9a-87a3ab109997 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Jatrophane and cyclojatrophane diterpenoids |
| IUPAC Name | [(1S,2S,3aR,5E,13S,13aS)-3a-acetyloxy-13-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,7,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] 2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H38O7/c1-14(2)24(31)32-22-17(5)13-26(33-18(6)27)20(22)21(29)15(3)9-10-19(28)25(7,8)12-11-16(4)23(26)30/h11,14,17,20-22,29H,3,9-10,12-13H2,1-2,4-8H3/b16-11+/t17-,20-,21+,22-,26+/m0/s1 |
| InChI Key | XWWSZFYPOSORQJ-PXICLCQSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H38O7 |
| Molecular Weight | 462.60 g/mol |
| Exact Mass | 462.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3aR,5E,13S,13aS)-3a-acetyloxy-13-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,7,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/683282f0-85ff-11ee-9e26-a14f7f1b31cf.jpg "2D Structure of [(1S,2S,3aR,5E,13S,13aS)-3a-acetyloxy-13-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,7,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] 2-methylpropanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.99% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.60% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.37% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.95% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.39% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.06% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.17% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.55% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.81% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.34% | 91.19% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.30% | 98.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.65% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.07% | 93.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.93% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.74% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 81.67% | 97.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.23% | 96.77% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.07% | 93.04% |
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.
| Euphorbia characias |
| PubChem | 162979648 |
| LOTUS | LTS0127971 |
| wikiData | Q105343827 |