5-[(3R,3aR,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole
| Internal ID | 59671bf0-b090-413c-9dea-dbc96feb0363 |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans |
| IUPAC Name | 5-[(3R,3aR,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole |
| SMILES (Canonical) | C1C2C(COC2C3=CC4=C(C=C3)OCO4)C(O1)C5=CC6=C(C=C5)OCO6 |
| SMILES (Isomeric) | C1[C@@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3)OCO4)[C@@H](O1)C5=CC6=C(C=C5)OCO6 |
| InChI | InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14+,19-,20+ |
| InChI Key | PEYUIKBAABKQKQ-YKLJGAPNSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C20H18O6 |
| Molecular Weight | 354.40 g/mol |
| Exact Mass | 354.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 55.40 Ų |
| XlogP | 2.70 |
| BDBM50176900 |
| NCGC00169864-03 |
![2D Structure of 5-[(3R,3aR,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole](https://plantaedb.com/storage/docs/compounds/2023/11/1ff12980-881a-11ee-b491-0fdd17f8a256.jpg "2D Structure of 5-[(3R,3aR,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.55% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.50% | 97.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 91.13% | 94.80% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.21% | 96.77% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 85.50% | 92.51% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.32% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.76% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.44% | 92.62% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 83.20% | 80.96% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 82.17% | 88.48% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.57% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.42% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.69% | 96.09% |
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.
| Asarum sieboldii |
| PubChem | 7566371 |
| LOTUS | LTS0165211 |
| wikiData | Q105207572 |