[(3aR,4S,5R,6S,7R,7aR)-6-ethenyl-6-methyl-7-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-5-(3-oxoprop-1-en-2-yl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] (Z)-2-methylbut-2-enoate
| Internal ID | bc2c74e3-290b-4c17-89c6-c057893e1be6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [(3aR,4S,5R,6S,7R,7aR)-6-ethenyl-6-methyl-7-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-5-(3-oxoprop-1-en-2-yl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C2C(C(C(C1C(=C)C=O)(C)C=C)OC(=O)C(=CC)C)OC(=O)C2=C |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@@H]1[C@@H]2[C@H]([C@@H]([C@@]([C@@H]1C(=C)C=O)(C)C=C)OC(=O)/C(=C\C)/C)OC(=O)C2=C |
| InChI | InChI=1S/C25H30O7/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/h9-12,17-21H,3,6-7H2,1-2,4-5,8H3/b13-9-,14-10-/t17-,18-,19-,20-,21+,25+/m1/s1 |
| InChI Key | BLOLONQBMLUSIP-VIJWBSPDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H30O7 |
| Molecular Weight | 442.50 g/mol |
| Exact Mass | 442.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 96.00 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of [(3aR,4S,5R,6S,7R,7aR)-6-ethenyl-6-methyl-7-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-5-(3-oxoprop-1-en-2-yl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/a3697a60-862a-11ee-b1c8-1b1c8f3c5f44.jpg "2D Structure of [(3aR,4S,5R,6S,7R,7aR)-6-ethenyl-6-methyl-7-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-5-(3-oxoprop-1-en-2-yl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] (Z)-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.53% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.01% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.70% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.11% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.25% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.87% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.91% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.65% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.71% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.89% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.84% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.74% | 89.00% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.95% | 80.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.84% | 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.
| Zinnia peruviana |
| PubChem | 163192898 |
| LOTUS | LTS0195589 |
| wikiData | Q104938081 |