(2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxane-3,4-diol
| Internal ID | 756bb48c-240c-460c-b8bf-65f75e58f6a4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | (2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxane-3,4-diol |
| SMILES (Canonical) | COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)OC3C(C(CO3)(CO)O)O)OC)C=CCO |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@](CO3)(CO)O)O)OC)/C=C/CO |
| InChI | InChI=1S/C22H32O13/c1-30-12-6-11(4-3-5-23)7-13(31-2)17(12)34-20-18(16(27)15(26)14(8-24)33-20)35-21-19(28)22(29,9-25)10-32-21/h3-4,6-7,14-16,18-21,23-29H,5,8-10H2,1-2H3/b4-3+/t14-,15-,16+,18-,19+,20+,21+,22-/m1/s1 |
| InChI Key | NFIMXUUPAACHLN-JWXAKIGBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H32O13 |
| Molecular Weight | 504.50 g/mol |
| Exact Mass | 504.18429107 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | -1.80 |
| CHEMBL2332110 |
| beta-D-Glucopyranoside, 4-(3-hydroxy-1-propenyl)-2,6-dimethoxyphenyl 2-O-D-apio-beta-D-furanosyl-, (E)- |
![2D Structure of (2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxane-3,4-diol](https://plantaedb.com/storage/docs/compounds/2023/11/0a28ba20-85a6-11ee-abce-6fd61b0f14ce.jpg "2D Structure of (2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxane-3,4-diol")
| 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 | 99.09% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.24% | 96.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.84% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.64% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.49% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.41% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.04% | 89.00% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 90.48% | 92.98% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.39% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.17% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.97% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.97% | 90.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.77% | 86.92% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.75% | 92.94% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.83% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.01% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.97% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.49% | 91.03% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.05% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.25% | 95.89% |
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.
| Polygala tenuifolia |
| PubChem | 6442408 |
| LOTUS | LTS0059880 |
| wikiData | Q105178488 |