4-Ethoxy-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-one
| Internal ID | 13ea6326-e796-440e-8ad5-8ae2ec6e8281 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 4-ethoxy-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-one |
| SMILES (Canonical) | CCOC1C2=C(C(=O)OC2CC3C1(C(CCC3)C)C)C |
| SMILES (Isomeric) | CCOC1C2=C(C(=O)OC2CC3C1(C(CCC3)C)C)C |
| InChI | InChI=1S/C17H26O3/c1-5-19-15-14-11(3)16(18)20-13(14)9-12-8-6-7-10(2)17(12,15)4/h10,12-13,15H,5-9H2,1-4H3 |
| InChI Key | WECLQAKYRJVZKF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H26O3 |
| Molecular Weight | 278.40 g/mol |
| Exact Mass | 278.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of 4-Ethoxy-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/4-ethoxy-34a5-trimethyl-456788a99a-octahydrobenzof1benzofuran-2-one.jpg "2D Structure of 4-Ethoxy-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-one")
| 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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.77% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.35% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.06% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.05% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.90% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.00% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.63% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.11% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.44% | 97.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.33% | 90.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.42% | 94.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.30% | 97.05% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.38% | 96.47% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.03% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.02% | 96.09% |
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.
| Ligularia virgaurea |
| PubChem | 162967430 |
| LOTUS | LTS0231955 |
| wikiData | Q105302893 |