[(1S,2S,3aR,4S,5S,6E,9R,11R,12E,13aS)-4-acetyloxy-3a,9,11-trihydroxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
| Internal ID | f1183c8a-3650-44fa-91fb-311781b8178b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Jatrophane and cyclojatrophane diterpenoids |
| IUPAC Name | [(1S,2S,3aR,4S,5S,6E,9R,11R,12E,13aS)-4-acetyloxy-3a,9,11-trihydroxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H40O7/c1-17-12-13-28(5,6)24(32)15-23(31)18(2)14-22-25(36-27(33)21-10-8-7-9-11-21)19(3)16-29(22,34)26(17)35-20(4)30/h7-14,17,19,22-26,31-32,34H,15-16H2,1-6H3/b13-12+,18-14+/t17-,19-,22-,23+,24+,25-,26-,29+/m0/s1 |
| InChI Key | ZUNZFMCDLSCUGC-AJKKUMOQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H40O7 |
| Molecular Weight | 500.60 g/mol |
| Exact Mass | 500.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3aR,4S,5S,6E,9R,11R,12E,13aS)-4-acetyloxy-3a,9,11-trihydroxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/d5658040-8638-11ee-a0d9-b56413fc153f.jpg "2D Structure of [(1S,2S,3aR,4S,5S,6E,9R,11R,12E,13aS)-4-acetyloxy-3a,9,11-trihydroxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-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 | 95.72% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.49% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.59% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.72% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.12% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.32% | 99.23% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 87.03% | 83.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.61% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.46% | 90.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.15% | 91.07% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 86.11% | 81.11% |
| CHEMBL5028 | O14672 | ADAM10 | 85.46% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.25% | 91.19% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.81% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.06% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.07% | 89.00% |
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 helioscopia |
| PubChem | 24879540 |
| LOTUS | LTS0193823 |
| wikiData | Q105383889 |