[(3R,3aR,4S,6S,8S,8aS,9aR)-6-acetyloxy-5-(acetyloxymethyl)-8-hydroxy-3,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate
| Internal ID | 9c428ccd-008c-40c3-b04e-a2e481495355 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | [(3R,3aR,4S,6S,8S,8aS,9aR)-6-acetyloxy-5-(acetyloxymethyl)-8-hydroxy-3,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H32O9/c1-7-11(2)22(28)33-21-19-12(3)23(29)32-17(19)9-24(6)18(27)8-16(31-14(5)26)15(20(21)24)10-30-13(4)25/h7,12,16-19,21,27H,8-10H2,1-6H3/b11-7+/t12-,16+,17-,18+,19-,21+,24-/m1/s1 |
| InChI Key | JNCLQRFUXBSXMH-RXHAUHDZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H32O9 |
| Molecular Weight | 464.50 g/mol |
| Exact Mass | 464.20463259 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of [(3R,3aR,4S,6S,8S,8aS,9aR)-6-acetyloxy-5-(acetyloxymethyl)-8-hydroxy-3,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/9cba1370-857a-11ee-b86c-ab4ad42e0115.jpg "2D Structure of [(3R,3aR,4S,6S,8S,8aS,9aR)-6-acetyloxy-5-(acetyloxymethyl)-8-hydroxy-3,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[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 | 96.75% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.74% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.44% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.62% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.98% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.61% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.72% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.99% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.78% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.31% | 91.19% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.80% | 91.24% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.69% | 94.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.68% | 91.07% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.43% | 92.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.37% | 99.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.23% | 95.93% |
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.
| Wedelia acapulcensis var. hispida |
| PubChem | 163013934 |
| LOTUS | LTS0079201 |
| wikiData | Q105131821 |