[(1S,2R,3aR,4R,5R,6E,11R,12E,13aS)-3a,4-diacetyloxy-1-benzoyloxy-12-(hydroxymethyl)-2,5,8,8-tetramethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate
| Internal ID | 4d53a977-6ec4-4478-8eca-a86e1c989fe0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Jatrophane and cyclojatrophane diterpenoids |
| IUPAC Name | [(1S,2R,3aR,4R,5R,6E,11R,12E,13aS)-3a,4-diacetyloxy-1-benzoyloxy-12-(hydroxymethyl)-2,5,8,8-tetramethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate |
| SMILES (Canonical) | CC1CC2(C(C1OC(=O)C3=CC=CC=C3)C=C(C(CC(=O)C(C=CC(C2OC(=O)C)C)(C)C)OC(=O)C4=CC=CC=C4)CO)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]([C@H]2OC(=O)C)C)(C)C)OC(=O)C4=CC=CC=C4)\CO)OC(=O)C |
| InChI | InChI=1S/C38H44O10/c1-23-17-18-37(5,6)32(42)20-31(46-35(43)27-13-9-7-10-14-27)29(22-39)19-30-33(47-36(44)28-15-11-8-12-16-28)24(2)21-38(30,48-26(4)41)34(23)45-25(3)40/h7-19,23-24,30-31,33-34,39H,20-22H2,1-6H3/b18-17+,29-19+/t23-,24-,30+,31-,33+,34-,38-/m1/s1 |
| InChI Key | ADONXPDCJFWYAQ-KMXGTDMESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C38H44O10 |
| Molecular Weight | 660.70 g/mol |
| Exact Mass | 660.29344760 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 5.30 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3aR,4R,5R,6E,11R,12E,13aS)-3a,4-diacetyloxy-1-benzoyloxy-12-(hydroxymethyl)-2,5,8,8-tetramethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/f42bfca0-82a0-11ee-bcc4-8dbed8616534.jpg "2D Structure of [(1S,2R,3aR,4R,5R,6E,11R,12E,13aS)-3a,4-diacetyloxy-1-benzoyloxy-12-(hydroxymethyl)-2,5,8,8-tetramethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-11-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 | 98.05% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.57% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.93% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.82% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.39% | 96.09% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 93.14% | 92.97% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.12% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.43% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.84% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.39% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.80% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.70% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 84.37% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.77% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.55% | 90.00% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 80.43% | 97.63% |
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 | 24879541 |
| LOTUS | LTS0202785 |
| wikiData | Q104909715 |