[(3aR,4R,8R,8aR,9aR)-8-acetyloxy-5,8a-dimethyl-3-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate
| Internal ID | 1891a687-8179-453a-91fb-f91448152a9a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | [(3aR,4R,8R,8aR,9aR)-8-acetyloxy-5,8a-dimethyl-3-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H28O6/c1-7-11(2)20(24)28-19-17-13(4)21(25)27-15(17)10-22(6)16(26-14(5)23)9-8-12(3)18(19)22/h7,15-17,19H,4,8-10H2,1-3,5-6H3/b11-7+/t15-,16-,17-,19-,22+/m1/s1 |
| InChI Key | BNMPGZXXANYEBO-TUUPNMTKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H28O6 |
| Molecular Weight | 388.50 g/mol |
| Exact Mass | 388.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of [(3aR,4R,8R,8aR,9aR)-8-acetyloxy-5,8a-dimethyl-3-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/312ce080-8642-11ee-a7f7-17dad780f1fd.jpg "2D Structure of [(3aR,4R,8R,8aR,9aR)-8-acetyloxy-5,8a-dimethyl-3-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-4-yl] (E)-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 | 95.90% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.26% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.05% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.60% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.75% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.46% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.62% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.48% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.76% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.67% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.49% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.85% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.19% | 95.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.60% | 93.03% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.60% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.62% | 97.14% |
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.
| Steiractinia sodiroi |
| PubChem | 162999395 |
| LOTUS | LTS0131333 |
| wikiData | Q104938895 |