(3R,3aR,7aR)-3-(furan-3-yl)-3a,7-dimethyl-3,4,5,7a-tetrahydro-2-benzofuran-1-one
| Internal ID | 626fa213-dee4-44d8-9df1-5e5938c87836 |
| Taxonomy | Organoheterocyclic compounds > Isobenzofurans |
| IUPAC Name | (3R,3aR,7aR)-3-(furan-3-yl)-3a,7-dimethyl-3,4,5,7a-tetrahydro-2-benzofuran-1-one |
| SMILES (Canonical) | CC1=CCCC2(C1C(=O)OC2C3=COC=C3)C |
| SMILES (Isomeric) | CC1=CCC[C@@]2([C@@H]1C(=O)O[C@H]2C3=COC=C3)C |
| InChI | InChI=1S/C14H16O3/c1-9-4-3-6-14(2)11(9)13(15)17-12(14)10-5-7-16-8-10/h4-5,7-8,11-12H,3,6H2,1-2H3/t11-,12-,14+/m0/s1 |
| InChI Key | CKJJQJLXFWVISP-SGMGOOAPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H16O3 |
| Molecular Weight | 232.27 g/mol |
| Exact Mass | 232.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 39.40 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
| 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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.91% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.71% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.32% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.94% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.29% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.01% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.05% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.69% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.36% | 86.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.19% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.71% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.80% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.76% | 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.
| Dictamnus dasycarpus |
| PubChem | 162876972 |
| LOTUS | LTS0063467 |
| wikiData | Q104962418 |