[6-ethenyl-6-methyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2-oxo-5-(3-oxoprop-1-en-2-yl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-7-yl] 2-methylbutanoate
| Internal ID | b2cc680e-99c3-4d5c-9ec6-95ffd751f02b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [6-ethenyl-6-methyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2-oxo-5-(3-oxoprop-1-en-2-yl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-7-yl] 2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1C2C(C(C(C1(C)C=C)C(=C)C=O)OC(=O)C(=CC)C)C(=C)C(=O)O2 |
| SMILES (Isomeric) | CCC(C)C(=O)OC1C2C(C(C(C1(C)C=C)C(=C)C=O)OC(=O)C(=CC)C)C(=C)C(=O)O2 |
| InChI | InChI=1S/C25H32O7/c1-9-13(4)22(27)30-19-17-16(7)24(29)31-20(17)21(32-23(28)14(5)10-2)25(8,11-3)18(19)15(6)12-26/h9,11-12,14,17-21H,3,6-7,10H2,1-2,4-5,8H3 |
| InChI Key | IUPREMZEHGJOAD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H32O7 |
| Molecular Weight | 444.50 g/mol |
| Exact Mass | 444.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 96.00 Ų |
| XlogP | 4.50 |
| There are no found synonyms. |
![2D Structure of [6-ethenyl-6-methyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2-oxo-5-(3-oxoprop-1-en-2-yl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-7-yl] 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/9da7a590-868a-11ee-a322-8b423b622eaa.jpg "2D Structure of [6-ethenyl-6-methyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2-oxo-5-(3-oxoprop-1-en-2-yl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-7-yl] 2-methylbutanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.79% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.84% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.77% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.90% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.67% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.27% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.97% | 89.34% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.27% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.33% | 95.56% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 85.94% | 80.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.11% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.24% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.93% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.33% | 96.47% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.19% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.13% | 99.23% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.74% | 89.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.57% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.09% | 94.73% |
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.
| Zinnia peruviana |
| PubChem | 163019077 |
| LOTUS | LTS0052255 |
| wikiData | Q105120757 |