(2R,3S,4R,5S,6S)-5-[[(3S,3aR,4S,6R,6aS)-3,6-bis(1,3-benzodioxol-5-yl)-6a-hydroxy-3,3a,4,6-tetrahydro-1H-furo[3,4-c]furan-4-yl]oxy]-6-(hydroxymethyl)oxane-2,3,4-triol
| Internal ID | 2d9a459c-3d40-42d8-8994-ec14e95b6031 |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans |
| IUPAC Name | (2R,3S,4R,5S,6S)-5-[[(3S,3aR,4S,6R,6aS)-3,6-bis(1,3-benzodioxol-5-yl)-6a-hydroxy-3,3a,4,6-tetrahydro-1H-furo[3,4-c]furan-4-yl]oxy]-6-(hydroxymethyl)oxane-2,3,4-triol |
| SMILES (Canonical) | C1C2(C(C(O1)C3=CC4=C(C=C3)OCO4)C(OC2C5=CC6=C(C=C5)OCO6)OC7C(OC(C(C7O)O)O)CO)O |
| SMILES (Isomeric) | C1[C@]2([C@@H]([C@H](O1)C3=CC4=C(C=C3)OCO4)[C@H](O[C@@H]2C5=CC6=C(C=C5)OCO6)O[C@@H]7[C@@H](O[C@H]([C@H]([C@H]7O)O)O)CO)O |
| InChI | InChI=1S/C26H28O13/c27-7-17-22(19(28)20(29)24(30)37-17)38-25-18-21(11-1-3-13-15(5-11)35-9-33-13)32-8-26(18,31)23(39-25)12-2-4-14-16(6-12)36-10-34-14/h1-6,17-25,27-31H,7-10H2/t17-,18-,19+,20-,21+,22+,23+,24+,25-,26+/m0/s1 |
| InChI Key | OLWYIRWEJGBJFE-MFKMIFIISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H28O13 |
| Molecular Weight | 548.50 g/mol |
| Exact Mass | 548.15299094 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | -1.00 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4R,5S,6S)-5-[[(3S,3aR,4S,6R,6aS)-3,6-bis(1,3-benzodioxol-5-yl)-6a-hydroxy-3,3a,4,6-tetrahydro-1H-furo[3,4-c]furan-4-yl]oxy]-6-(hydroxymethyl)oxane-2,3,4-triol](https://plantaedb.com/storage/docs/compounds/2023/11/dcce2020-8264-11ee-ad54-ddc937d48714.jpg "2D Structure of (2R,3S,4R,5S,6S)-5-[[(3S,3aR,4S,6R,6aS)-3,6-bis(1,3-benzodioxol-5-yl)-6a-hydroxy-3,3a,4,6-tetrahydro-1H-furo[3,4-c]furan-4-yl]oxy]-6-(hydroxymethyl)oxane-2,3,4-triol")
| 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 | 99.36% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.92% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.45% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.75% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.28% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.57% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.20% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.15% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.76% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.50% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.02% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.59% | 100.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.68% | 89.67% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.42% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.43% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.40% | 94.00% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 80.71% | 85.49% |
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 | 163189923 |
| LOTUS | LTS0143025 |
| wikiData | Q105194172 |