3,4a,5-Trimethyl-4-(2-methylpropanoyl)-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-9-one
| Internal ID | fa390fdd-b96d-4ad3-bad9-079bec54076e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | 3,4a,5-trimethyl-4-(2-methylpropanoyl)-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-9-one |
| SMILES (Canonical) | CC1CCC=C2C1(C(C3=C(C2=O)OC=C3C)C(=O)C(C)C)C |
| SMILES (Isomeric) | CC1CCC=C2C1(C(C3=C(C2=O)OC=C3C)C(=O)C(C)C)C |
| InChI | InChI=1S/C19H24O3/c1-10(2)16(20)15-14-11(3)9-22-18(14)17(21)13-8-6-7-12(4)19(13,15)5/h8-10,12,15H,6-7H2,1-5H3 |
| InChI Key | PYPZEDQQBAVKFJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H24O3 |
| Molecular Weight | 300.40 g/mol |
| Exact Mass | 300.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 47.30 Ų |
| XlogP | 4.40 |
| There are no found synonyms. |
![2D Structure of 3,4a,5-Trimethyl-4-(2-methylpropanoyl)-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/34a5-trimethyl-4-2-methylpropanoyl-4567-tetrahydrobenzof1benzofuran-9-one.jpg "2D Structure of 3,4a,5-Trimethyl-4-(2-methylpropanoyl)-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-9-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.06% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.58% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.54% | 95.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 91.48% | 93.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.64% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.46% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.95% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.29% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.61% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.82% | 90.71% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.29% | 93.04% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.65% | 96.77% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.24% | 94.80% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.15% | 100.00% |
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.
| Senecio polyanthemoides |
| PubChem | 163103139 |
| LOTUS | LTS0122533 |
| wikiData | Q105216713 |