(3aR,8aR,9aR)-8a-methyl-3-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-5-carbaldehyde
| Internal ID | d55f520f-4d2e-41fd-bfcc-25fcc6815b0d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | (3aR,8aR,9aR)-8a-methyl-3-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-5-carbaldehyde |
| SMILES (Canonical) | CC12CCCC(=C1CC3C(C2)OC(=O)C3=C)C=O |
| SMILES (Isomeric) | C[C@]12CCCC(=C1C[C@H]3[C@@H](C2)OC(=O)C3=C)C=O |
| InChI | InChI=1S/C15H18O3/c1-9-11-6-12-10(8-16)4-3-5-15(12,2)7-13(11)18-14(9)17/h8,11,13H,1,3-7H2,2H3/t11-,13-,15-/m1/s1 |
| InChI Key | VYLLFUOJMGLWSN-UXIGCNINSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H18O3 |
| Molecular Weight | 246.30 g/mol |
| Exact Mass | 246.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of (3aR,8aR,9aR)-8a-methyl-3-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-5-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/77f9c7e0-85fc-11ee-9460-f7f03b3f1ca3.jpg "2D Structure of (3aR,8aR,9aR)-8a-methyl-3-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-5-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 | 95.53% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.35% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.11% | 97.25% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 92.57% | 97.05% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.99% | 91.49% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.54% | 98.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.30% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.78% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.77% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.76% | 97.09% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.65% | 96.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.76% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.03% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.02% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.95% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.33% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.16% | 91.24% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 80.14% | 97.63% |
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.
| Carphochaete pringlei |
| Inula racemosa |
| Pericome caudata |
| Perityle emoryi |
| PubChem | 14138761 |
| LOTUS | LTS0129223 |
| wikiData | Q105351309 |