[4-[4-(3,3-Dimethyloxiran-2-yl)-3-(2-methylbut-2-enoyloxy)but-1-en-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] 2-methylbut-2-enoate
| Internal ID | 67d7f85e-97c3-48c3-a564-4ea64c817fd5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [4-[4-(3,3-dimethyloxiran-2-yl)-3-(2-methylbut-2-enoyloxy)but-1-en-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] 2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CC2(C(O2)CC1C(=C)C(CC3C(O3)(C)C)OC(=O)C(=CC)C)C |
| SMILES (Isomeric) | CC=C(C)C(=O)OC1CC2(C(O2)CC1C(=C)C(CC3C(O3)(C)C)OC(=O)C(=CC)C)C |
| InChI | InChI=1S/C25H36O6/c1-9-14(3)22(26)28-18(12-20-24(6,7)30-20)16(5)17-11-21-25(8,31-21)13-19(17)29-23(27)15(4)10-2/h9-10,17-21H,5,11-13H2,1-4,6-8H3 |
| InChI Key | RYCPLJPOJZTHII-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H36O6 |
| Molecular Weight | 432.50 g/mol |
| Exact Mass | 432.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 77.70 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of [4-[4-(3,3-Dimethyloxiran-2-yl)-3-(2-methylbut-2-enoyloxy)but-1-en-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/861cdf60-85d5-11ee-ad76-fdbf4828531d.jpg "2D Structure of [4-[4-(3,3-Dimethyloxiran-2-yl)-3-(2-methylbut-2-enoyloxy)but-1-en-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] 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 |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.19% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.14% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.24% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.73% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.82% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.80% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.11% | 90.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.07% | 91.07% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.97% | 82.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.03% | 91.24% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.65% | 98.75% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.14% | 80.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.54% | 95.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.14% | 94.33% |
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.
| Ligularia altaica |
| Ligularia cymbulifera |
| PubChem | 73016667 |
| LOTUS | LTS0201730 |
| wikiData | Q105247480 |