[(1S,2S,3aR,4R,5R,6E,11R,12E,13aS)-3a,4-diacetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] pyridine-3-carboxylate
| Internal ID | 4ed82e53-3d19-4c5f-a155-a8eeacbb1e7b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Jatrophane and cyclojatrophane diterpenoids |
| IUPAC Name | [(1S,2S,3aR,4R,5R,6E,11R,12E,13aS)-3a,4-diacetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] pyridine-3-carboxylate |
| 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=CN=CC=C4)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]([C@H]2OC(=O)C)C)(C)C)OC(=O)C4=CN=CC=C4)\C)OC(=O)C |
| InChI | InChI=1S/C37H43NO9/c1-22-15-16-36(6,7)31(41)19-30(45-35(43)28-14-11-17-38-21-28)23(2)18-29-32(46-34(42)27-12-9-8-10-13-27)24(3)20-37(29,47-26(5)40)33(22)44-25(4)39/h8-18,21-22,24,29-30,32-33H,19-20H2,1-7H3/b16-15+,23-18+/t22-,24+,29+,30-,32+,33-,37-/m1/s1 |
| InChI Key | DTEIMVRBDJBZAX-FENOGFSOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C37H43NO9 |
| Molecular Weight | 645.70 g/mol |
| Exact Mass | 645.29378195 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 5.40 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3aR,4R,5R,6E,11R,12E,13aS)-3a,4-diacetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] pyridine-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/fc024800-863a-11ee-b4a2-b7a90be4b6c9.jpg "2D Structure of [(1S,2S,3aR,4R,5R,6E,11R,12E,13aS)-3a,4-diacetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-11-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 | 97.04% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.87% | 98.95% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 96.49% | 92.97% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.12% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.73% | 97.79% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.67% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.33% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.62% | 96.09% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 89.28% | 96.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.89% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.84% | 91.11% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 87.13% | 83.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.92% | 90.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 86.73% | 96.39% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.64% | 94.80% |
| CHEMBL5028 | O14672 | ADAM10 | 84.24% | 97.50% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 83.72% | 81.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.45% | 93.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.48% | 91.07% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.12% | 83.82% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 81.03% | 96.47% |
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 | 163188761 |
| LOTUS | LTS0075190 |
| wikiData | Q104988229 |