(3S,3aS,6S,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-3-methoxy-1,4,6,6a-tetrahydrofuro[3,4-c]furan-3a-ol
| Internal ID | 8682ac42-6996-43fa-b79b-7c790e02a957 |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans |
| IUPAC Name | (3S,3aS,6S,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-3-methoxy-1,4,6,6a-tetrahydrofuro[3,4-c]furan-3a-ol |
| SMILES (Canonical) | COC1(C2(COC(C2CO1)C3=CC4=C(C=C3)OCO4)O)C5=CC6=C(C=C5)OCO6 |
| SMILES (Isomeric) | CO[C@@]1([C@]2(CO[C@@H]([C@H]2CO1)C3=CC4=C(C=C3)OCO4)O)C5=CC6=C(C=C5)OCO6 |
| InChI | InChI=1S/C21H20O8/c1-23-21(13-3-5-16-18(7-13)28-11-26-16)20(22)9-24-19(14(20)8-29-21)12-2-4-15-17(6-12)27-10-25-15/h2-7,14,19,22H,8-11H2,1H3/t14-,19-,20-,21+/m1/s1 |
| InChI Key | IHPWPTVYOWMNJM-OOBDGNPPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H20O8 |
| Molecular Weight | 400.40 g/mol |
| Exact Mass | 400.11581759 g/mol |
| Topological Polar Surface Area (TPSA) | 84.80 Ų |
| XlogP | 1.40 |
| ACon1_002359 |
| NCGC00169920-01 |
| BRD-K54266836-001-01-5 |
![2D Structure of (3S,3aS,6S,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-3-methoxy-1,4,6,6a-tetrahydrofuro[3,4-c]furan-3a-ol](https://plantaedb.com/storage/docs/compounds/2023/11/3s3as6s6ar-36-bis13-benzodioxol-5-yl-3-methoxy-1466a-tetrahydrofuro34-cfuran-3a-ol.jpg "2D Structure of (3S,3aS,6S,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-3-methoxy-1,4,6,6a-tetrahydrofuro[3,4-c]furan-3a-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 | 98.91% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.12% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.23% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.34% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.41% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.23% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.35% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.29% | 98.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.32% | 94.80% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.89% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.69% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.68% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.09% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.07% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.74% | 94.00% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 81.17% | 80.96% |
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.
| Gmelina arborea |
| PubChem | 12305173 |
| LOTUS | LTS0179577 |
| wikiData | Q105113185 |