(3a,11-Diacetyloxy-4-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl) benzoate
| Internal ID | e378275b-d7d2-43b9-9735-be65bb8f1d73 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Jatrophane and cyclojatrophane diterpenoids |
| IUPAC Name | (3a,11-diacetyloxy-4-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl) benzoate |
| SMILES (Canonical) | CC1CC2(C(C1OC(=O)C3=CC=CC=C3)C=C(C(CC(=O)C(C=CC(C2O)C)(C)C)OC(=O)C)C)OC(=O)C |
| SMILES (Isomeric) | CC1CC2(C(C1OC(=O)C3=CC=CC=C3)C=C(C(CC(=O)C(C=CC(C2O)C)(C)C)OC(=O)C)C)OC(=O)C |
| InChI | InChI=1S/C31H40O8/c1-18-13-14-30(6,7)26(34)16-25(37-21(4)32)19(2)15-24-27(38-29(36)23-11-9-8-10-12-23)20(3)17-31(24,28(18)35)39-22(5)33/h8-15,18,20,24-25,27-28,35H,16-17H2,1-7H3 |
| InChI Key | RHPFLGFCKKCWKG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H40O8 |
| Molecular Weight | 540.60 g/mol |
| Exact Mass | 540.27231823 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of (3a,11-Diacetyloxy-4-hydroxy-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/f72f8260-85ba-11ee-a1d9-8dd17cb10aa5.jpg "2D Structure of (3a,11-Diacetyloxy-4-hydroxy-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 | 97.74% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.74% | 86.33% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 95.67% | 92.97% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.50% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.15% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.56% | 99.23% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.46% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.20% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.70% | 95.56% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 85.52% | 83.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 85.10% | 96.39% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.92% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.45% | 91.49% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.45% | 90.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.32% | 94.62% |
| CHEMBL5028 | O14672 | ADAM10 | 82.77% | 97.50% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.74% | 96.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.51% | 97.79% |
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 | 163021048 |
| LOTUS | LTS0097377 |
| wikiData | Q104401437 |