(3S,3aS,6S,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-ol
| Internal ID | be07a7bf-2820-40b5-96e7-dd62d5676b91 |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans |
| IUPAC Name | (3S,3aS,6S,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-ol |
| SMILES (Canonical) | C1C2C(C(O1)C3=CC4=C(C=C3)OCO4)C(OC2C5=CC6=C(C=C5)OCO6)O |
| SMILES (Isomeric) | C1[C@H]2[C@@H]([C@H](O1)C3=CC4=C(C=C3)OCO4)C(O[C@@H]2C5=CC6=C(C=C5)OCO6)O |
| InChI | InChI=1S/C20H18O7/c21-20-17-12(18(27-20)10-1-3-13-15(5-10)25-8-23-13)7-22-19(17)11-2-4-14-16(6-11)26-9-24-14/h1-6,12,17-21H,7-9H2/t12-,17-,18+,19+,20?/m0/s1 |
| InChI Key | AWLJZFUREZNLGG-TWBLDSMASA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C20H18O7 |
| Molecular Weight | 370.40 g/mol |
| Exact Mass | 370.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 75.60 Ų |
| XlogP | 2.20 |
| CHEMBL1380003 |
| SCHEMBL26679481 |
| HMS2222E09 |
| SMR000445560 |
![2D Structure of (3S,3aS,6S,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-ol](https://plantaedb.com/storage/docs/compounds/2023/11/3s3as6s6ar-36-bis13-benzodioxol-5-yl-133a466a-hexahydrofuro34-cfuran-4-ol.jpg "2D Structure of (3S,3aS,6S,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-ol")
| 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 | 97.90% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.72% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.47% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.13% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.54% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.38% | 96.77% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.08% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.00% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.40% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.55% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.50% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.22% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.21% | 95.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.51% | 94.73% |
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.
| There are no matching plants. |
| PubChem | 16745513 |
| LOTUS | LTS0122217 |
| wikiData | Q105100243 |