(3aS,4R,5E,9Z,11aR)-4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-10-carbaldehyde
| Internal ID | 5506377a-be85-45c2-b173-9eb83965fc62 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | (3aS,4R,5E,9Z,11aR)-4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-10-carbaldehyde |
| SMILES (Canonical) | CC1=CC(C2C(CC(=CCC1)C=O)OC(=O)C2=C)O |
| SMILES (Isomeric) | C/C/1=C\[C@H]([C@H]2[C@@H](C/C(=C/CC1)/C=O)OC(=O)C2=C)O |
| InChI | InChI=1S/C15H18O4/c1-9-4-3-5-11(8-16)7-13-14(12(17)6-9)10(2)15(18)19-13/h5-6,8,12-14,17H,2-4,7H2,1H3/b9-6+,11-5-/t12-,13-,14+/m1/s1 |
| InChI Key | AIWBJIOCQDWGGI-ZMLROBOGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H18O4 |
| Molecular Weight | 262.30 g/mol |
| Exact Mass | 262.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 1.10 |
| CHEMBL409039 |
![2D Structure of (3aS,4R,5E,9Z,11aR)-4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-10-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/32641e30-87f7-11ee-b971-35aaa73c84c8.jpg "2D Structure of (3aS,4R,5E,9Z,11aR)-4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-10-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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.11% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.67% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.21% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.80% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.72% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.56% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.44% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.43% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.53% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.09% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.01% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.12% | 86.33% |
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.
| Schkuhria schkuhrioides |
| PubChem | 44457196 |
| LOTUS | LTS0116175 |
| wikiData | Q104912999 |