[9,10,11-Triacetyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-2-(2-methylbutanoyloxy)-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] 2-methylbutanoate
| Internal ID | 1a7fcf58-3b7f-48ff-ace2-e8c85f11d304 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Jatrophane and cyclojatrophane diterpenoids |
| IUPAC Name | [9,10,11-triacetyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-2-(2-methylbutanoyloxy)-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] 2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1C2C(C(CC2(C(=O)C(C=CC(C(C(C(C1=C)OC(=O)C)OC(=O)C)OC(=O)C)(C)C)C)O)(C)OC(=O)C(C)CC)O |
| SMILES (Isomeric) | CCC(C)C(=O)OC1C2C(C(CC2(C(=O)C(C=CC(C(C(C(C1=C)OC(=O)C)OC(=O)C)OC(=O)C)(C)C)C)O)(C)OC(=O)C(C)CC)O |
| InChI | InChI=1S/C36H54O13/c1-13-18(3)32(42)48-26-21(6)27(45-22(7)37)28(46-23(8)38)31(47-24(9)39)34(10,11)16-15-20(5)29(40)36(44)17-35(12,30(41)25(26)36)49-33(43)19(4)14-2/h15-16,18-20,25-28,30-31,41,44H,6,13-14,17H2,1-5,7-12H3 |
| InChI Key | RUVWLTFGVRKTJD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H54O13 |
| Molecular Weight | 694.80 g/mol |
| Exact Mass | 694.35644177 g/mol |
| Topological Polar Surface Area (TPSA) | 189.00 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of [9,10,11-Triacetyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-2-(2-methylbutanoyloxy)-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/eac57e10-8619-11ee-82c7-21bb67e54971.jpg "2D Structure of [9,10,11-Triacetyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-2-(2-methylbutanoyloxy)-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] 2-methylbutanoate")
| 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 | 98.39% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.60% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.60% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.86% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.75% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.41% | 90.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.77% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.17% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.94% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.93% | 86.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.23% | 91.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.61% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.16% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.00% | 96.47% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.43% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.01% | 89.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.98% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.84% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.70% | 94.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.53% | 95.71% |
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 terracina |
| PubChem | 162989329 |
| LOTUS | LTS0084002 |
| wikiData | Q105245843 |