Jatrophane 5
| Internal ID | e4ad3f6e-fb7e-4f27-b207-f6ab90ef0cce |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Jatrophane and cyclojatrophane diterpenoids |
| IUPAC Name | [(1R,2R,3aR,4S,5S,6E,9S,10S,11S,13R,13aS)-2,4,11,13-tetraacetyloxy-1-benzoyloxy-3a,10-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H49NO14/c1-22-17-18-39(7,8)36(55-38(49)29-16-13-19-42-20-29)31(47)33(52-25(4)44)23(2)32(51-24(3)43)30-35(54-37(48)28-14-11-10-12-15-28)40(9,56-27(6)46)21-41(30,50)34(22)53-26(5)45/h10-20,22,30-36,47,50H,2,21H2,1,3-9H3/b18-17+/t22-,30-,31+,32-,33-,34-,35+,36+,40+,41+/m0/s1 |
| InChI Key | GLYDSECXZWCLMS-RWMROPJHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H49NO14 |
| Molecular Weight | 779.80 g/mol |
| Exact Mass | 779.31530524 g/mol |
| Topological Polar Surface Area (TPSA) | 211.00 Ų |
| XlogP | 3.70 |
| 210108-89-7 |
| [(1R,2R,3aR,4S,5S,6E,9S,10S,11S,13R,13aS)-2,4,11,13-tetraacetyloxy-1-benzoyloxy-3a,10-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate |
| CHEMBL311492 |
| DTXSID801098109 |
| AKOS040760989 |
| FS-9552 |
| (2R,3R,3aS,4R,6S,7S,8S,10E,12S,13S,13aR)-2,4,6,13-Tetrakis(acetyloxy)-3-(benzoyloxy)-2,3,3a,4,5,6,7,8,9,12,13,13a-dodecahydro-7,13a-dihydroxy-2,9,9,12-tetramethyl-5-methylene-1H-cyclopentacyclododecen-8-yl 3-pyridinecarboxylate |
| 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 | 98.50% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.52% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.22% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.44% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.41% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.73% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.22% | 94.62% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.80% | 97.79% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.58% | 98.75% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 86.35% | 81.11% |
| CHEMBL5028 | O14672 | ADAM10 | 86.25% | 97.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.20% | 94.08% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.36% | 96.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.52% | 89.34% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.39% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.99% | 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 peplus |
| PubChem | 15828276 |
| LOTUS | LTS0095692 |
| wikiData | Q105011438 |