(4aR,5S,8aS)-3,4a,5-trimethyl-6,7,8,8a-tetrahydro-5H-benzo[f][1]benzofuran-4,9-dione
| Internal ID | 884cbf2d-9ee8-4f80-8d68-641798d82622 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | (4aR,5S,8aS)-3,4a,5-trimethyl-6,7,8,8a-tetrahydro-5H-benzo[f][1]benzofuran-4,9-dione |
| SMILES (Canonical) | CC1CCCC2C1(C(=O)C3=C(C2=O)OC=C3C)C |
| SMILES (Isomeric) | C[C@H]1CCC[C@H]2[C@@]1(C(=O)C3=C(C2=O)OC=C3C)C |
| InChI | InChI=1S/C15H18O3/c1-8-7-18-13-11(8)14(17)15(3)9(2)5-4-6-10(15)12(13)16/h7,9-10H,4-6H2,1-3H3/t9-,10+,15+/m0/s1 |
| InChI Key | PFHAKEGRVGAZEC-FEUHOPSXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H18O3 |
| Molecular Weight | 246.30 g/mol |
| Exact Mass | 246.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 47.30 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of (4aR,5S,8aS)-3,4a,5-trimethyl-6,7,8,8a-tetrahydro-5H-benzo[f][1]benzofuran-4,9-dione](https://plantaedb.com/storage/docs/compounds/2023/11/4ar5s8as-34a5-trimethyl-6788a-tetrahydro-5h-benzof1benzofuran-49-dione.jpg "2D Structure of (4aR,5S,8aS)-3,4a,5-trimethyl-6,7,8,8a-tetrahydro-5H-benzo[f][1]benzofuran-4,9-dione")
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.90% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.18% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.14% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.97% | 91.11% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.62% | 96.21% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 89.23% | 86.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.19% | 93.04% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.67% | 94.80% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.28% | 89.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.34% | 92.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.75% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.16% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.67% | 99.23% |
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 lanceus |
| PubChem | 101281702 |
| LOTUS | LTS0135356 |
| wikiData | Q105207737 |