(2S,3S)-1,4-bis(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-one
| Internal ID | e604d3c7-9882-4d95-9875-710a93610dce |
| Taxonomy | Lignans, neolignans and related compounds > Dibenzylbutane lignans |
| IUPAC Name | (2S,3S)-1,4-bis(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-one |
| SMILES (Canonical) | CC(CC1=CC2=C(C=C1)OCO2)C(C)C(=O)C3=CC4=C(C=C3)OCO4 |
| SMILES (Isomeric) | C[C@@H](CC1=CC2=C(C=C1)OCO2)[C@H](C)C(=O)C3=CC4=C(C=C3)OCO4 |
| InChI | InChI=1S/C20H20O5/c1-12(7-14-3-5-16-18(8-14)24-10-22-16)13(2)20(21)15-4-6-17-19(9-15)25-11-23-17/h3-6,8-9,12-13H,7,10-11H2,1-2H3/t12-,13-/m0/s1 |
| InChI Key | CQXBMXDDWLNDQB-STQMWFEESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H20O5 |
| Molecular Weight | 340.40 g/mol |
| Exact Mass | 340.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 54.00 Ų |
| XlogP | 4.50 |
| 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 |
|---|---|---|---|---|
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 98.00% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.00% | 98.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 95.75% | 94.80% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.86% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.63% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.59% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.52% | 94.73% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 89.64% | 90.24% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.29% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.09% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.36% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.08% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.85% | 90.71% |
| CHEMBL1907588 | P02708 | Acetylcholine receptor; alpha1/beta1/delta/gamma | 85.91% | 98.33% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 83.64% | 80.96% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.33% | 92.62% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.59% | 85.30% |
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.
| Nectandra puberula |
| PubChem | 163030344 |
| LOTUS | LTS0061629 |
| wikiData | Q104968336 |