[9,10,11-Triacetyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-2-(2-methylpropanoyloxy)-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] 2-methylbutanoate
| Internal ID | 275cefd1-9bbb-490b-a961-20f66f50bf33 |
| 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-12-methylidene-2-(2-methylpropanoyloxy)-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)C)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)C)O |
| InChI | InChI=1S/C35H52O13/c1-13-18(4)32(42)47-25-20(6)26(44-21(7)36)27(45-22(8)37)30(46-23(9)38)33(10,11)15-14-19(5)28(39)35(43)16-34(12,29(40)24(25)35)48-31(41)17(2)3/h14-15,17-19,24-27,29-30,40,43H,6,13,16H2,1-5,7-12H3 |
| InChI Key | MTVJIIVXYHLVLE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H52O13 |
| Molecular Weight | 680.80 g/mol |
| Exact Mass | 680.34079171 g/mol |
| Topological Polar Surface Area (TPSA) | 189.00 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of [9,10,11-Triacetyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-2-(2-methylpropanoyloxy)-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/34ae3320-876a-11ee-a018-4f593ae5ee0d.jpg "2D Structure of [9,10,11-Triacetyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-2-(2-methylpropanoyloxy)-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 | 98.50% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.14% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.89% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.93% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.55% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.21% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.97% | 94.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.94% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.31% | 82.69% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.17% | 91.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.55% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.09% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.10% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.98% | 96.47% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.15% | 92.62% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.62% | 98.75% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.93% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.80% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.89% | 89.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.36% | 95.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.29% | 94.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.22% | 96.77% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.84% | 94.00% |
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 | 163045053 |
| LOTUS | LTS0029381 |
| wikiData | Q105171895 |