(9-formyl-6-hydroxy-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-4-yl) 4-acetyloxy-2-(hydroxymethyl)but-2-enoate
| Internal ID | 5701cf42-1f6c-46e1-880f-5078ce1fe137 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | (9-formyl-6-hydroxy-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-4-yl) 4-acetyloxy-2-(hydroxymethyl)but-2-enoate |
| SMILES (Canonical) | CC(=O)OCC=C(CO)C(=O)OC1CC2(C(CCC(C2C3C1C(=C)C(=O)O3)C=O)O)C |
| SMILES (Isomeric) | CC(=O)OCC=C(CO)C(=O)OC1CC2(C(CCC(C2C3C1C(=C)C(=O)O3)C=O)O)C |
| InChI | InChI=1S/C22H28O9/c1-11-17-15(30-21(28)14(10-24)6-7-29-12(2)25)8-22(3)16(26)5-4-13(9-23)18(22)19(17)31-20(11)27/h6,9,13,15-19,24,26H,1,4-5,7-8,10H2,2-3H3 |
| InChI Key | MBXJTNWCNHRTMO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O9 |
| Molecular Weight | 436.50 g/mol |
| Exact Mass | 436.17333247 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 0.20 |
| There are no found synonyms. |
![2D Structure of (9-formyl-6-hydroxy-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-4-yl) 4-acetyloxy-2-(hydroxymethyl)but-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/89642a40-8553-11ee-b4ac-9d40a34e2928.jpg "2D Structure of (9-formyl-6-hydroxy-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-4-yl) 4-acetyloxy-2-(hydroxymethyl)but-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 | 97.72% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.68% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.96% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.01% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.42% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.22% | 96.43% |
| CHEMBL5028 | O14672 | ADAM10 | 87.64% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.59% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.46% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.99% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.21% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.17% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.93% | 95.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.05% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.70% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.40% | 91.49% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.33% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.72% | 99.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.47% | 97.79% |
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.
| Centaurea spinosa |
| PubChem | 73045975 |
| LOTUS | LTS0032900 |
| wikiData | Q105161024 |