4-[(3aS,6S,8aS)-6-methyl-2-oxo-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-7-yl]-2-methylbutanal
| Internal ID | 987ccda6-805e-4343-8d56-096d4c4393f0 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | 4-[(3aS,6S,8aS)-6-methyl-2-oxo-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-7-yl]-2-methylbutanal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O3/c1-10(9-16)3-5-12-7-14-13(6-4-11(12)2)8-15(17)18-14/h7,9-11,13-14H,3-6,8H2,1-2H3/t10?,11-,13-,14+/m0/s1 |
| InChI Key | KWKSAZRZNMKVBO-AHKRTSGYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H22O3 |
| Molecular Weight | 250.33 g/mol |
| Exact Mass | 250.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of 4-[(3aS,6S,8aS)-6-methyl-2-oxo-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-7-yl]-2-methylbutanal](https://plantaedb.com/storage/docs/compounds/2023/11/4-3as6s8as-6-methyl-2-oxo-33a4568a-hexahydrocycloheptabfuran-7-yl-2-methylbutanal.jpg "2D Structure of 4-[(3aS,6S,8aS)-6-methyl-2-oxo-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-7-yl]-2-methylbutanal")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.84% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.26% | 98.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 90.73% | 93.67% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.66% | 97.79% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.78% | 89.34% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.37% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.89% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.12% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.24% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.30% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.44% | 96.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.68% | 93.31% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.02% | 100.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.88% | 96.37% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.60% | 98.03% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 81.21% | 97.63% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.04% | 94.73% |
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.
| Pentanema aschersonianum |
| PubChem | 101243155 |
| LOTUS | LTS0080610 |
| wikiData | Q105146997 |