[(1R,2R,3aR,5S,6E,9S,10R,13R,13aS)-3a,10,13-triacetyloxy-1-benzoyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
| Internal ID | b7df0325-ca7c-4ea9-bfd3-e0d7b4fe46c2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Jatrophane and cyclojatrophane diterpenoids |
| IUPAC Name | [(1R,2R,3aR,5S,6E,9S,10R,13R,13aS)-3a,10,13-triacetyloxy-1-benzoyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H45NO12/c1-22-16-17-37(6,7)33(50-36(46)28-15-12-18-40-20-28)29(48-24(3)41)19-23(2)31(49-25(4)42)30-34(51-35(45)27-13-10-9-11-14-27)38(8,47)21-39(30,32(22)44)52-26(5)43/h9-18,20,22,29-31,33-34,47H,2,19,21H2,1,3-8H3/b17-16+/t22-,29+,30-,31-,33+,34+,38+,39+/m0/s1 |
| InChI Key | CLIQMHROTQFFGA-VFIDPDMLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C39H45NO12 |
| Molecular Weight | 719.80 g/mol |
| Exact Mass | 719.29417587 g/mol |
| Topological Polar Surface Area (TPSA) | 182.00 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,3aR,5S,6E,9S,10R,13R,13aS)-3a,10,13-triacetyloxy-1-benzoyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/11f23e40-86eb-11ee-a0b6-bb41a285b7cd.jpg "2D Structure of [(1R,2R,3aR,5S,6E,9S,10R,13R,13aS)-3a,10,13-triacetyloxy-1-benzoyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate")
| 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 | 97.39% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.24% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.51% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.36% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.99% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.97% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.40% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.60% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.42% | 94.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.73% | 98.75% |
| CHEMBL5028 | O14672 | ADAM10 | 85.36% | 97.50% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 85.27% | 96.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.49% | 97.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.31% | 89.34% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.21% | 94.08% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 83.18% | 81.11% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.12% | 83.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.04% | 97.79% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.89% | 91.07% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.67% | 96.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.25% | 95.89% |
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 characias |
| PubChem | 163187486 |
| LOTUS | LTS0079772 |
| wikiData | Q104963473 |