5-[(3R,3aS,6S,6aR)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole
| Internal ID | a326ec31-7ca7-41b0-9035-260269d980ed |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans |
| IUPAC Name | 5-[(3R,3aS,6S,6aR)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole |
| SMILES (Canonical) | COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)OC |
| SMILES (Isomeric) | COC1=C(C=C(C=C1)[C@@H]2[C@H]3CO[C@H]([C@@H]3CO2)C4=CC5=C(C=C4)OCO5)OC |
| InChI | InChI=1S/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3/t14-,15+,20+,21-/m0/s1 |
| InChI Key | AWOGQCSIVCQXBT-RSMHBEIYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H22O6 |
| Molecular Weight | 370.40 g/mol |
| Exact Mass | 370.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 55.40 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of 5-[(3R,3aS,6S,6aR)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole](https://plantaedb.com/storage/docs/compounds/2023/11/07b73340-884b-11ee-a3c1-7588d0296487.jpg "2D Structure of 5-[(3R,3aS,6S,6aR)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.44% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.80% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.97% | 97.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.09% | 89.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.95% | 86.33% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 88.65% | 88.48% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.17% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.15% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.03% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.45% | 97.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.83% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.30% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.16% | 92.94% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.45% | 96.00% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 84.14% | 82.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.88% | 98.95% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 82.72% | 85.49% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.31% | 96.77% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.23% | 94.80% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.22% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.44% | 89.00% |
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 biondii |
| Magnolia kobus |
| PubChem | 162875204 |
| LOTUS | LTS0227690 |
| wikiData | Q104920166 |