4,6-dihydroxy-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-9-carbaldehyde
| Internal ID | 40332038-f0d8-49d1-9cba-9a34bda427ee |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | 4,6-dihydroxy-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-9-carbaldehyde |
| SMILES (Canonical) | CC12CC(C3C(C1C(CCC2O)C=O)OC(=O)C3=C)O |
| SMILES (Isomeric) | CC12CC(C3C(C1C(CCC2O)C=O)OC(=O)C3=C)O |
| InChI | InChI=1S/C15H20O5/c1-7-11-9(17)5-15(2)10(18)4-3-8(6-16)12(15)13(11)20-14(7)19/h6,8-13,17-18H,1,3-5H2,2H3 |
| InChI Key | PJDABWGWSDUIAM-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H20O5 |
| Molecular Weight | 280.32 g/mol |
| Exact Mass | 280.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 0.40 |
| NCGC00385809-01 |
| 4,6-dihydroxy-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-9-carbaldehyde |
| 4,6-dihydroxy-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzouran-9-carbaldehyde |
| NCGC00385809-01_C15H20O5_4,6-Dihydroxy-5a-methyl-3-methylene-2-oxododecahydronaphtho[1,2-b]furan-9-carbaldehyde |
![2D Structure of 4,6-dihydroxy-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-9-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/1e7bfe40-863e-11ee-b4aa-11d6cb1784e0.jpg "2D Structure of 4,6-dihydroxy-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-9-carbaldehyde")
| 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 | 97.75% | 91.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 93.47% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.25% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.21% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.70% | 91.49% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.78% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.23% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.04% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.40% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.13% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.02% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.01% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.55% | 97.25% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.06% | 99.18% |
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 thessala |
| Centaurea zuccariniana |
| PubChem | 45783172 |
| LOTUS | LTS0057846 |
| wikiData | Q105209887 |