(3,4a,5-Trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl) 3-methylbutanoate
| Internal ID | f5df1558-6243-4408-860a-89ff94702519 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | (3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl) 3-methylbutanoate |
| SMILES (Canonical) | CC1CCC=C2C1(C(C3=C(C2=O)OC=C3C)OC(=O)CC(C)C)C |
| SMILES (Isomeric) | CC1CCC=C2C1(C(C3=C(C2=O)OC=C3C)OC(=O)CC(C)C)C |
| InChI | InChI=1S/C20H26O4/c1-11(2)9-15(21)24-19-16-12(3)10-23-18(16)17(22)14-8-6-7-13(4)20(14,19)5/h8,10-11,13,19H,6-7,9H2,1-5H3 |
| InChI Key | FWENKENVKHNNFP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O4 |
| Molecular Weight | 330.40 g/mol |
| Exact Mass | 330.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 56.50 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of (3,4a,5-Trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl) 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/34a5-trimethyl-9-oxo-4567-tetrahydrobenzof1benzofuran-4-yl-3-methylbutanoate.jpg "2D Structure of (3,4a,5-Trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl) 3-methylbutanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.72% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.47% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.53% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.98% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.05% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.53% | 96.47% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.59% | 96.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.08% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.83% | 86.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.17% | 96.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.07% | 99.23% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.91% | 96.38% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.40% | 95.89% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.03% | 94.80% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.30% | 90.08% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.19% | 97.79% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.01% | 93.56% |
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.
| Dendrophorbium balsapampae |
| Roldana aschenborniana |
| Senecio macrotis |
| PubChem | 14287052 |
| LOTUS | LTS0164114 |
| wikiData | Q105003196 |