(6-Acetyloxy-5-hydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl) benzoate
| Internal ID | 530a4f20-0ef9-455e-bc6f-4cda05a21cd5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids |
| IUPAC Name | (6-acetyloxy-5-hydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl) benzoate |
| SMILES (Canonical) | CC1CC2C(C2(C)C)C3C=C(C(C4(C1(C3=O)C=C(C4OC(=O)C5=CC=CC=C5)C)O)OC(=O)C)C |
| SMILES (Isomeric) | CC1CC2C(C2(C)C)C3C=C(C(C4(C1(C3=O)C=C(C4OC(=O)C5=CC=CC=C5)C)O)OC(=O)C)C |
| InChI | InChI=1S/C29H34O6/c1-15-12-20-22-21(27(22,5)6)13-17(3)28(23(20)31)14-16(2)25(29(28,33)24(15)34-18(4)30)35-26(32)19-10-8-7-9-11-19/h7-12,14,17,20-22,24-25,33H,13H2,1-6H3 |
| InChI Key | FXISXCYGAICATP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H34O6 |
| Molecular Weight | 478.60 g/mol |
| Exact Mass | 478.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of (6-Acetyloxy-5-hydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl) benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/7b297940-83fb-11ee-af42-0d9238ec6a86.jpg "2D Structure of (6-Acetyloxy-5-hydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl) benzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL2996 | Q05655 | Protein kinase C delta | 98.31% | 97.79% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.87% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.88% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.54% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.01% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.77% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.79% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.95% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.84% | 91.49% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.12% | 94.62% |
| CHEMBL240 | Q12809 | HERG | 86.96% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.74% | 91.11% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.76% | 94.08% |
| CHEMBL5028 | O14672 | ADAM10 | 83.68% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.21% | 91.19% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.08% | 83.00% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 81.67% | 92.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.51% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.43% | 95.50% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.32% | 81.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.42% | 93.03% |
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 kansui |
| PubChem | 14890526 |
| LOTUS | LTS0044542 |
| wikiData | Q105003962 |