(3a,10,13-triacetyloxy-1-benzoyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl) pyridine-3-carboxylate
| Internal ID | 125b7f36-7d63-4b9c-8f1e-12d17b3ff02e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Jatrophane and cyclojatrophane diterpenoids |
| IUPAC Name | (3a,10,13-triacetyloxy-1-benzoyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl) pyridine-3-carboxylate |
| SMILES (Canonical) | CC1CC2(C(C1OC(=O)C3=CC=CC=C3)C(C(=C)CC(C(C(C=CC(C2=O)C)(C)C)OC(=O)C4=CN=CC=C4)OC(=O)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC1CC2(C(C1OC(=O)C3=CC=CC=C3)C(C(=C)CC(C(C(C=CC(C2=O)C)(C)C)OC(=O)C4=CN=CC=C4)OC(=O)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C39H45NO11/c1-22-16-17-38(7,8)35(50-37(46)29-15-12-18-40-21-29)30(47-25(4)41)19-23(2)32(48-26(5)42)31-33(49-36(45)28-13-10-9-11-14-28)24(3)20-39(31,34(22)44)51-27(6)43/h9-18,21-22,24,30-33,35H,2,19-20H2,1,3-8H3 |
| InChI Key | QFVVHXVVJYGDMQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H45NO11 |
| Molecular Weight | 703.80 g/mol |
| Exact Mass | 703.29926125 g/mol |
| Topological Polar Surface Area (TPSA) | 162.00 Ų |
| XlogP | 5.80 |
| There are no found synonyms. |
![2D Structure of (3a,10,13-triacetyloxy-1-benzoyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl) pyridine-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/12d83d20-8758-11ee-83ef-8f35d22a9db4.jpg "2D Structure of (3a,10,13-triacetyloxy-1-benzoyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.53% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.94% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.70% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.06% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.53% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.05% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.08% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.08% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.76% | 89.34% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.52% | 83.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.11% | 94.62% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.17% | 96.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.04% | 97.33% |
| CHEMBL5028 | O14672 | ADAM10 | 83.60% | 97.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.73% | 94.08% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.48% | 81.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.64% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.51% | 98.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.50% | 91.07% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.64% | 96.39% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.53% | 94.80% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.30% | 97.79% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.29% | 93.00% |
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 characias |
| PubChem | 163033120 |
| LOTUS | LTS0079648 |
| wikiData | Q105219808 |