Isousone
| Internal ID | cccaa597-333b-43b2-bb19-d01abf0569bc |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Acetophenones |
| IUPAC Name | (4aR,9bS)-2,8-diacetyl-4a-ethoxy-1,7,9-trihydroxy-6,9b-dimethyl-4H-dibenzofuran-3-one |
| SMILES (Canonical) | CCOC12CC(=O)C(=C(C1(C3=C(O2)C(=C(C(=C3O)C(=O)C)O)C)C)O)C(=O)C |
| SMILES (Isomeric) | CCO[C@@]12CC(=O)C(=C([C@@]1(C3=C(O2)C(=C(C(=C3O)C(=O)C)O)C)C)O)C(=O)C |
| InChI | InChI=1S/C20H22O8/c1-6-27-20-7-11(23)12(9(3)21)18(26)19(20,5)14-16(25)13(10(4)22)15(24)8(2)17(14)28-20/h24-26H,6-7H2,1-5H3/t19-,20+/m0/s1 |
| InChI Key | RIIQHPRJWQNETO-VQTJNVASSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H22O8 |
| Molecular Weight | 390.40 g/mol |
| Exact Mass | 390.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 2.20 |
| CHEMBL3961974 |
| 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 | 96.34% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.98% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.18% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.64% | 83.82% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.47% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.78% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.20% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.12% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.00% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.66% | 94.73% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.34% | 85.30% |
| CHEMBL236 | P41143 | Delta opioid receptor | 84.45% | 99.35% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.10% | 86.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.81% | 94.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.39% | 93.56% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.07% | 82.38% |
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.
| There are no matching plants. |
| PubChem | 132566475 |
| LOTUS | LTS0077155 |
| wikiData | Q105236895 |