[8-Acetyloxy-5-(acetyloxymethyl)-6-hydroxy-3,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate
| Internal ID | b5fad5fb-50ae-4cc3-b406-76bdea63a938 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | [8-acetyloxy-5-(acetyloxymethyl)-6-hydroxy-3,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C2C(C(=O)OC2CC3(C1=C(C(CC3OC(=O)C)O)COC(=O)C)C)C |
| SMILES (Isomeric) | CC=C(C)C(=O)OC1C2C(C(=O)OC2CC3(C1=C(C(CC3OC(=O)C)O)COC(=O)C)C)C |
| InChI | InChI=1S/C24H32O9/c1-7-11(2)22(28)33-21-19-12(3)23(29)32-17(19)9-24(6)18(31-14(5)26)8-16(27)15(20(21)24)10-30-13(4)25/h7,12,16-19,21,27H,8-10H2,1-6H3 |
| InChI Key | KGDNWGCBEDWWNJ-UHFFFAOYSA-N |
| Popularity | 0 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 [8-Acetyloxy-5-(acetyloxymethyl)-6-hydroxy-3,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/8b5c6fe0-8534-11ee-a9ec-d12f851676a6.jpg "2D Structure of [8-Acetyloxy-5-(acetyloxymethyl)-6-hydroxy-3,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-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 | 97.11% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.70% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.72% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.21% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.47% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.46% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.19% | 85.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.37% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.36% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.93% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.68% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.58% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.19% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.35% | 92.94% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.37% | 89.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.76% | 99.23% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.36% | 98.03% |
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 | 162953037 |
| LOTUS | LTS0036792 |
| wikiData | Q105140706 |