[5,6-Dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-methylbut-2-enoate
| Internal ID | 8a94359c-c798-4094-8b37-b1b0f6d24f4a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids |
| IUPAC Name | [5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C(=CC23C1(C(C(=CC(C2=O)C4C(C4(C)C)CC3C)CO)O)O)C |
| SMILES (Isomeric) | CC=C(C)C(=O)OC1C(=CC23C1(C(C(=CC(C2=O)C4C(C4(C)C)CC3C)CO)O)O)C |
| InChI | InChI=1S/C25H34O6/c1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h7,9-10,14,16-19,21,26-27,30H,8,11H2,1-6H3 |
| InChI Key | VDJHFHXMUKFKET-UHFFFAOYSA-N |
| Popularity | 272 references in papers |
| Molecular Formula | C25H34O6 |
| Molecular Weight | 430.50 g/mol |
| Exact Mass | 430.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 2.00 |
| 75567-37-2 |
| Ingenol-3-angelate |
| BCP10402 |
| PEP005; PEP-005; PEP 005; Ingenol mebutate;3-ingenol angelate;Ingenol 3-angelate |
| [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.0^{1,5.0^{10,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate |
![2D Structure of [5,6-Dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/f415cd20-8423-11ee-8089-a7a7c7a720cd.jpg "2D Structure of [5,6-Dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-methylbut-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL2996 | Q05655 | Protein kinase C delta |
4.1 nM |
EC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.84% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.55% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.33% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.08% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.46% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.27% | 96.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.06% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.79% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.63% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.29% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.34% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.39% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.49% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.34% | 92.94% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.38% | 93.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.09% | 91.24% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.22% | 94.62% |
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 canariensis |
| Euphorbia peplus |
| PubChem | 73234850 |
| LOTUS | LTS0088875 |
| wikiData | Q105284198 |