(3,4a,5-Trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl) 2-methylpropanoate
| Internal ID | 27f0f2a3-3493-4baf-b296-a2bbf6e1d7b6 |
| 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) 2-methylpropanoate |
| SMILES (Canonical) | CC1CCC=C2C1(C(C3=C(C2=O)OC=C3C)OC(=O)C(C)C)C |
| SMILES (Isomeric) | CC1CCC=C2C1(C(C3=C(C2=O)OC=C3C)OC(=O)C(C)C)C |
| InChI | InChI=1S/C19H24O4/c1-10(2)18(21)23-17-14-11(3)9-22-16(14)15(20)13-8-6-7-12(4)19(13,17)5/h8-10,12,17H,6-7H2,1-5H3 |
| InChI Key | WICDDPQDTVNUJD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H24O4 |
| Molecular Weight | 316.40 g/mol |
| Exact Mass | 316.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 56.50 Ų |
| XlogP | 4.50 |
| There are no found synonyms. |
![2D Structure of (3,4a,5-Trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl) 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/34a5-trimethyl-9-oxo-4567-tetrahydrobenzof1benzofuran-4-yl-2-methylpropanoate.jpg "2D Structure of (3,4a,5-Trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl) 2-methylpropanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.09% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.56% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.03% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.69% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.26% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.46% | 99.23% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.76% | 94.80% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.46% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.08% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.56% | 96.77% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.22% | 97.25% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.24% | 92.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.03% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.19% | 86.33% |
| CHEMBL4072 | P07858 | Cathepsin B | 81.68% | 93.67% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.56% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.18% | 98.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.76% | 97.14% |
| 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 cyathiceps |
| Ligularia virgaurea |
| Packera tampicana |
| Senecio nemorensis |
| Senecio pseudoorientalis |
| Senecio pyrenaicus |
| Senecio tauricola |
| PubChem | 12313165 |
| LOTUS | LTS0177889 |
| wikiData | Q104397489 |