[(1R,3aR,4S,7aR)-3a-acetyloxy-4,7a-dimethyl-3,7-dioxo-1,4,5,6-tetrahydro-2-benzofuran-1-yl] acetate
| Internal ID | 48c52598-1024-42bf-b289-198a65179c97 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(1R,3aR,4S,7aR)-3a-acetyloxy-4,7a-dimethyl-3,7-dioxo-1,4,5,6-tetrahydro-2-benzofuran-1-yl] acetate |
| SMILES (Canonical) | CC1CCC(=O)C2(C1(C(=O)OC2OC(=O)C)OC(=O)C)C |
| SMILES (Isomeric) | C[C@H]1CCC(=O)[C@@]2([C@]1(C(=O)O[C@H]2OC(=O)C)OC(=O)C)C |
| InChI | InChI=1S/C14H18O7/c1-7-5-6-10(17)13(4)12(19-8(2)15)20-11(18)14(7,13)21-9(3)16/h7,12H,5-6H2,1-4H3/t7-,12+,13-,14-/m0/s1 |
| InChI Key | IFRDBWYKZYXUJF-MBTXQYBYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H18O7 |
| Molecular Weight | 298.29 g/mol |
| Exact Mass | 298.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 96.00 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of [(1R,3aR,4S,7aR)-3a-acetyloxy-4,7a-dimethyl-3,7-dioxo-1,4,5,6-tetrahydro-2-benzofuran-1-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1r3ar4s7ar-3a-acetyloxy-47a-dimethyl-37-dioxo-1456-tetrahydro-2-benzofuran-1-yl-acetate.jpg "2D Structure of [(1R,3aR,4S,7aR)-3a-acetyloxy-4,7a-dimethyl-3,7-dioxo-1,4,5,6-tetrahydro-2-benzofuran-1-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.07% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.63% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.97% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.61% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.58% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.35% | 91.19% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.66% | 93.04% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.35% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.29% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.63% | 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.
| Nepeta tuberosa |
| PubChem | 14037486 |
| LOTUS | LTS0052485 |
| wikiData | Q105112329 |