[(1S,2R,3aR,5R,6Z,11R,12E,13aS)-3a,11-diacetyloxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,5,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
| Internal ID | d0fc4143-6569-41b8-ad66-3d76e3b3daf6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Jatrophane and cyclojatrophane diterpenoids |
| IUPAC Name | [(1S,2R,3aR,5R,6Z,11R,12E,13aS)-3a,11-diacetyloxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,5,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate |
| SMILES (Canonical) | CC1CC2(C(C1OC(=O)C3=CC=CC=C3)C=C(C(CC(=O)C(C=CC(C2=O)C)(C)C)OC(=O)C)C)OC(=O)C |
| SMILES (Isomeric) | C[C@@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)/C=C(/[C@@H](CC(=O)C(/C=C\[C@H](C2=O)C)(C)C)OC(=O)C)\C)OC(=O)C |
| InChI | InChI=1S/C31H38O8/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/h8-15,18,20,24-25,27H,16-17H2,1-7H3/b14-13-,19-15+/t18-,20-,24+,25-,27+,31-/m1/s1 |
| InChI Key | VWSCEDLUJPCZIA-QZEQNQKMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H38O8 |
| Molecular Weight | 538.60 g/mol |
| Exact Mass | 538.25666817 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3aR,5R,6Z,11R,12E,13aS)-3a,11-diacetyloxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,5,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/d1d871a0-862b-11ee-814d-b1682ce5fa3e.jpg "2D Structure of [(1S,2R,3aR,5R,6Z,11R,12E,13aS)-3a,11-diacetyloxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,5,10,11,13a-hexahydro-1H-cyclopenta[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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.09% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.32% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.73% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.37% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.27% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.01% | 91.11% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 89.80% | 92.97% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.57% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.25% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.44% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.31% | 90.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.81% | 83.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.93% | 97.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.28% | 93.03% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.94% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.33% | 89.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.10% | 96.39% |
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 | 162949441 |
| LOTUS | LTS0174322 |
| wikiData | Q105298246 |