2-[4-[3a,6a-Dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-1,3,4,6-tetrahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 85484689-b14e-4b36-a246-43335b4a957f |
| Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
| IUPAC Name | 2-[4-[3a,6a-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-1,3,4,6-tetrahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C2C3(COC(C3(CO2)O)C4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)O)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)C2C3(COC(C3(CO2)O)C4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)O)O |
| InChI | InChI=1S/C26H32O13/c1-34-16-7-12(3-5-14(16)28)22-25(32)10-37-23(26(25,33)11-36-22)13-4-6-15(17(8-13)35-2)38-24-21(31)20(30)19(29)18(9-27)39-24/h3-8,18-24,27-33H,9-11H2,1-2H3 |
| InChI Key | IBQVOWQTGYYRJP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H32O13 |
| Molecular Weight | 552.50 g/mol |
| Exact Mass | 552.18429107 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | -1.60 |
| There are no found synonyms. |
![2D Structure of 2-[4-[3a,6a-Dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-1,3,4,6-tetrahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/3b3fa480-8704-11ee-9e83-2dcd84142d34.jpg "2D Structure of 2-[4-[3a,6a-Dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-1,3,4,6-tetrahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-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 | 99.49% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.80% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.74% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.50% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.91% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.71% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.43% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.77% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.59% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.24% | 91.49% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.01% | 89.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.49% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.90% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.68% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.83% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.42% | 95.93% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.30% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.14% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.71% | 97.14% |
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.
| Valeriana prionophylla |
| PubChem | 72822690 |
| LOTUS | LTS0126925 |
| wikiData | Q105090924 |