(3,9,9a-Trimethyl-2,4-dioxo-3,5,5a,6,7,8,9,9b-octahydrobenzo[g][1]benzofuran-3a-yl) acetate
| Internal ID | 1e1d908d-3020-40e7-b21b-87bbd85d860f |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (3,9,9a-trimethyl-2,4-dioxo-3,5,5a,6,7,8,9,9b-octahydrobenzo[g][1]benzofuran-3a-yl) acetate |
| SMILES (Canonical) | CC1CCCC2C1(C3C(C(C(=O)O3)C)(C(=O)C2)OC(=O)C)C |
| SMILES (Isomeric) | CC1CCCC2C1(C3C(C(C(=O)O3)C)(C(=O)C2)OC(=O)C)C |
| InChI | InChI=1S/C17H24O5/c1-9-6-5-7-12-8-13(19)17(22-11(3)18)10(2)14(20)21-15(17)16(9,12)4/h9-10,12,15H,5-8H2,1-4H3 |
| InChI Key | YYMLSDZZIONHQX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H24O5 |
| Molecular Weight | 308.40 g/mol |
| Exact Mass | 308.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of (3,9,9a-Trimethyl-2,4-dioxo-3,5,5a,6,7,8,9,9b-octahydrobenzo[g][1]benzofuran-3a-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/399a-trimethyl-24-dioxo-355a67899b-octahydrobenzog1benzofuran-3a-yl-acetate.jpg "2D Structure of (3,9,9a-Trimethyl-2,4-dioxo-3,5,5a,6,7,8,9,9b-octahydrobenzo[g][1]benzofuran-3a-yl) acetate")
| 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 | 93.35% | 91.11% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 92.61% | 93.04% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.33% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.08% | 99.23% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 90.78% | 97.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.16% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.94% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.14% | 92.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.36% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.46% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.37% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.26% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.96% | 98.95% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 84.50% | 98.99% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.19% | 82.69% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.46% | 94.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.23% | 93.03% |
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 lamarum |
| PubChem | 163083747 |
| LOTUS | LTS0195955 |
| wikiData | Q105368755 |