(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-methoxyphenoxy]oxane-3,4-diol
| Internal ID | 4b234ebf-7cb6-4743-b71d-9b54a0e45904 |
| 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-methoxyphenoxy]oxane-3,4-diol |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C=CCO)OC2C(C(C(C(O2)CO)O)O)OC3C(C(CO3)(CO)O)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)/C=C/CO)O[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 |
| InChI | InChI=1S/C21H30O12/c1-29-13-7-11(3-2-6-22)4-5-12(13)31-19-17(16(26)15(25)14(8-23)32-19)33-20-18(27)21(28,9-24)10-30-20/h2-5,7,14-20,22-28H,6,8-10H2,1H3/b3-2+/t14-,15-,16+,17-,18+,19-,20+,21-/m1/s1 |
| InChI Key | NAWRQIBMCFBNEA-YIVOHFTPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O12 |
| Molecular Weight | 474.50 g/mol |
| Exact Mass | 474.17372639 g/mol |
| Topological Polar Surface Area (TPSA) | 188.00 Ų |
| XlogP | -1.70 |
| There are no found synonyms. |
![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-methoxyphenoxy]oxane-3,4-diol](https://plantaedb.com/storage/docs/compounds/2023/11/00976700-8751-11ee-9c23-314848b409a2.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-methoxyphenoxy]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 | 98.19% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.73% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.13% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.12% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.26% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.65% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.61% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.64% | 92.94% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.58% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.22% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.93% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.02% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.18% | 94.45% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 85.50% | 92.98% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.35% | 100.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.19% | 86.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.89% | 99.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.84% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.83% | 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.
| Astragalus pycnocephalus |
| Kalopanax septemlobus |
| Viscum album |
| PubChem | 21629878 |
| LOTUS | LTS0273288 |
| wikiData | Q104392676 |