(11-Acetyloxy-3a,4-dihydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl) benzoate
| Internal ID | 8a3bd505-b288-452f-aa1f-402e59cef7ff |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Jatrophane and cyclojatrophane diterpenoids |
| IUPAC Name | (11-acetyloxy-3a,4-dihydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl) benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H38O7/c1-17-12-13-28(5,6)24(31)15-23(35-20(4)30)18(2)14-22-25(19(3)16-29(22,34)26(17)32)36-27(33)21-10-8-7-9-11-21/h7-14,17,19,22-23,25-26,32,34H,15-16H2,1-6H3 |
| InChI Key | MDYKLCGYAGWJNL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H38O7 |
| Molecular Weight | 498.60 g/mol |
| Exact Mass | 498.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of (11-Acetyloxy-3a,4-dihydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl) benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/97d1a610-8686-11ee-9318-cdff2d5cf2d0.jpg "2D Structure of (11-Acetyloxy-3a,4-dihydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl) benzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.23% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.67% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.38% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.02% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.65% | 99.23% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 92.51% | 92.97% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.49% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.05% | 95.56% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 86.26% | 96.39% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.13% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.92% | 85.14% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.91% | 83.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.63% | 89.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.88% | 96.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.28% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.01% | 91.07% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.37% | 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 helioscopia |
| PubChem | 163038254 |
| LOTUS | LTS0074255 |
| wikiData | Q105162024 |