(2S,3R,4S,5S,6R)-2-[[(3R,3aS,4R,6S,6aS)-3,6-bis(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 633036b7-c049-4046-98d8-0b17a2b52a03 |
| Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[[(3R,3aS,4R,6S,6aS)-3,6-bis(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C2C3COC(C3C(O2)OC4C(C(C(C(O4)CO)O)O)O)C5=CC(=C(C=C5)O)OC)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)[C@@H]2[C@@H]3CO[C@H]([C@H]3[C@H](O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C=C5)O)OC)O |
| InChI | InChI=1S/C26H32O12/c1-33-16-7-11(3-5-14(16)28)23-13-10-35-24(12-4-6-15(29)17(8-12)34-2)19(13)25(37-23)38-26-22(32)21(31)20(30)18(9-27)36-26/h3-8,13,18-32H,9-10H2,1-2H3/t13-,18-,19+,20-,21+,22-,23-,24+,25-,26+/m1/s1 |
| InChI Key | AUBYZINWDYPNHW-SYPKZZFLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H32O12 |
| Molecular Weight | 536.50 g/mol |
| Exact Mass | 536.18937645 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | 0.20 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5S,6R)-2-[[(3R,3aS,4R,6S,6aS)-3,6-bis(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/4e12c8e0-8534-11ee-8af1-d9a7a73c909e.jpg "2D Structure of (2S,3R,4S,5S,6R)-2-[[(3R,3aS,4R,6S,6aS)-3,6-bis(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-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 | 99.53% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.40% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.80% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.26% | 92.94% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.96% | 89.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.90% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.28% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.65% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.70% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.50% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.47% | 85.14% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 85.40% | 85.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.00% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.83% | 94.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.30% | 86.92% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.87% | 92.62% |
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.
| Scorzonera psychrophila |
| PubChem | 56678558 |
| LOTUS | LTS0078658 |
| wikiData | Q104918834 |