[(1R,2R,3aR,5R,6E,10R,11S,13R,13aS)-1,2,3a,11-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-10-(2-methylpropoxy)-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate
| Internal ID | 1404cf97-0ee2-4e00-a7a4-a72f719294b9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Jatrophane and cyclojatrophane diterpenoids |
| IUPAC Name | [(1R,2R,3aR,5R,6E,10R,11S,13R,13aS)-1,2,3a,11-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-10-(2-methylpropoxy)-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H48O13/c1-17(2)15-42-28-27(44-21(6)36)19(4)26(43-20(5)35)25-31(45-22(7)37)33(12,46-23(8)38)16-34(25,47-24(9)39)29(40)18(3)13-14-32(10,11)30(28)41/h13-14,17-18,25-28,31H,4,15-16H2,1-3,5-12H3/b14-13+/t18-,25+,26+,27+,28-,31-,33-,34-/m1/s1 |
| InChI Key | KAJOANIQLZYBLY-PGPHPSHLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H48O13 |
| Molecular Weight | 664.70 g/mol |
| Exact Mass | 664.30949158 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,3aR,5R,6E,10R,11S,13R,13aS)-1,2,3a,11-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-10-(2-methylpropoxy)-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/087e4980-856b-11ee-a3f7-b10f02e18693.jpg "2D Structure of [(1R,2R,3aR,5R,6E,10R,11S,13R,13aS)-1,2,3a,11-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-10-(2-methylpropoxy)-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-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 | 97.60% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.70% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.28% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.12% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.47% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.87% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.86% | 97.25% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.40% | 95.71% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.16% | 91.24% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.95% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.36% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.31% | 97.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.29% | 89.34% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.23% | 92.78% |
| CHEMBL5028 | O14672 | ADAM10 | 81.20% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.18% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.11% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.11% | 82.69% |
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 paralias |
| PubChem | 163188157 |
| LOTUS | LTS0069191 |
| wikiData | Q105137862 |