(5aR,9S,9aR,9bS)-3,9,9a-trimethyl-5a,6,7,8,9,9b-hexahydro-5H-benzo[g][1]benzofuran-2,4-dione
| Internal ID | f3d9d773-e450-431d-a950-2dd224eb85ac |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (5aR,9S,9aR,9bS)-3,9,9a-trimethyl-5a,6,7,8,9,9b-hexahydro-5H-benzo[g][1]benzofuran-2,4-dione |
| SMILES (Canonical) | CC1CCCC2C1(C3C(=C(C(=O)O3)C)C(=O)C2)C |
| SMILES (Isomeric) | C[C@H]1CCC[C@H]2[C@@]1([C@H]3C(=C(C(=O)O3)C)C(=O)C2)C |
| InChI | InChI=1S/C15H20O3/c1-8-5-4-6-10-7-11(16)12-9(2)14(17)18-13(12)15(8,10)3/h8,10,13H,4-7H2,1-3H3/t8-,10+,13+,15+/m0/s1 |
| InChI Key | MQTQYPAAVASRBY-IKECWLCDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O3 |
| Molecular Weight | 248.32 g/mol |
| Exact Mass | 248.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of (5aR,9S,9aR,9bS)-3,9,9a-trimethyl-5a,6,7,8,9,9b-hexahydro-5H-benzo[g][1]benzofuran-2,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/5ar9s9ar9bs-399a-trimethyl-5a67899b-hexahydro-5h-benzog1benzofuran-24-dione.jpg "2D Structure of (5aR,9S,9aR,9bS)-3,9,9a-trimethyl-5a,6,7,8,9,9b-hexahydro-5H-benzo[g][1]benzofuran-2,4-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 | 94.62% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.65% | 99.23% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 89.09% | 97.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.15% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.70% | 93.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.65% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.14% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.77% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.52% | 93.04% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.49% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.30% | 94.45% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.31% | 86.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.71% | 95.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.32% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.07% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.06% | 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.
| Ligularia subspicata |
| PubChem | 102141776 |
| LOTUS | LTS0096870 |
| wikiData | Q105170275 |