1,3-Benzodioxole, 5,5'-(2,3-dimethyl-1,4-butanediyl)bis-, (R*,S*)-
| Internal ID | ad080576-5b69-45ed-8d89-90c48bd2a7e4 |
| Taxonomy | Lignans, neolignans and related compounds > Dibenzylbutane lignans |
| IUPAC Name | 5-[4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-1,3-benzodioxole |
| SMILES (Canonical) | CC(CC1=CC2=C(C=C1)OCO2)C(C)CC3=CC4=C(C=C3)OCO4 |
| SMILES (Isomeric) | CC(CC1=CC2=C(C=C1)OCO2)C(C)CC3=CC4=C(C=C3)OCO4 |
| InChI | InChI=1S/C20H22O4/c1-13(7-15-3-5-17-19(9-15)23-11-21-17)14(2)8-16-4-6-18-20(10-16)24-12-22-18/h3-6,9-10,13-14H,7-8,11-12H2,1-2H3 |
| InChI Key | QEFJURUMSHPMTC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22O4 |
| Molecular Weight | 326.40 g/mol |
| Exact Mass | 326.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 36.90 Ų |
| XlogP | 5.40 |
| NSC154405 |
| meso-Austrobailignan-5 |
| erythro-Austrobailignan-5 |
| Compound NP-025341 |
| SCHEMBL10343221 |
| QEFJURUMSHPMTC-UHFFFAOYSA-N |
| 1,3-Benzodioxole, 5,5'-(2,3-dimethyl-1,4-butanediyl)bis-, (R*,S*)- |
| AKOS040736759 |
| NSC-154405 |
| 5,5'-((2R,3S)-2,3-Dimethylbutane-1,4-diyl)bis(benzo[d][1,3]dioxole) |
| There are more than 10 synonyms. If you wish to see them all click here. |
| 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 | 97.95% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.76% | 98.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 96.15% | 94.80% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.86% | 94.45% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 91.42% | 90.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.66% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.38% | 91.11% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.22% | 85.30% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 86.86% | 92.51% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.88% | 94.73% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 84.80% | 80.96% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.38% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.36% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.15% | 95.89% |
| CHEMBL3837 | P07711 | Cathepsin L | 80.14% | 96.61% |
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.
| Austrobaileya scandens |
| Iryanthera lancifolia |
| Machilus thunbergii |
| Magnolia ovata |
| Myristica argentea |
| Myristica fragrans |
| PubChem | 290541 |
| LOTUS | LTS0080762 |
| wikiData | Q105379851 |