(2R,3R)-1,4-bis(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-ol
| Internal ID | 70e998b4-1bed-4b62-b6b7-a36a7f6488af |
| Taxonomy | Lignans, neolignans and related compounds > Dibenzylbutane lignans |
| IUPAC Name | (2R,3R)-1,4-bis(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-ol |
| SMILES (Canonical) | CC(CC1=CC2=C(C=C1)OCO2)C(C)C(C3=CC4=C(C=C3)OCO4)O |
| SMILES (Isomeric) | C[C@H](CC1=CC2=C(C=C1)OCO2)[C@@H](C)C(C3=CC4=C(C=C3)OCO4)O |
| InChI | InChI=1S/C20H22O5/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/h3-6,8-9,12-13,20-21H,7,10-11H2,1-2H3/t12-,13-,20?/m1/s1 |
| InChI Key | SDXLCXZRXWWAGW-QOOHGWKCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22O5 |
| Molecular Weight | 342.40 g/mol |
| Exact Mass | 342.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 57.20 Ų |
| XlogP | 4.20 |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.65% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.51% | 96.77% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.20% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.54% | 96.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 95.27% | 94.80% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 95.17% | 90.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.64% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.21% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.34% | 90.00% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 85.60% | 92.51% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.05% | 94.73% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.56% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.10% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.71% | 95.89% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 80.56% | 80.96% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.21% | 99.17% |
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.
| Magnolia ovata |
| PubChem | 102597486 |
| LOTUS | LTS0043803 |
| wikiData | Q105250915 |