[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-[(2S,3R,4S)-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl benzoate
| Internal ID | 9b9384fc-2940-415b-9185-27208b544872 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-[(2S,3R,4S)-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl benzoate |
| SMILES (Canonical) | C1C(C(C(O1)OC2C(C(C(OC2OC3=CC=C(C=C3)O)COC(=O)C4=CC=CC=C4)O)O)O)CO |
| SMILES (Isomeric) | C1[C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=C(C=C3)O)COC(=O)C4=CC=CC=C4)O)O)O)CO |
| InChI | InChI=1S/C24H28O11/c25-10-14-11-32-23(18(14)27)35-21-20(29)19(28)17(12-31-22(30)13-4-2-1-3-5-13)34-24(21)33-16-8-6-15(26)7-9-16/h1-9,14,17-21,23-29H,10-12H2/t14-,17+,18+,19+,20-,21+,23-,24+/m0/s1 |
| InChI Key | GZODKTJEPGTRRY-OUHMLXCKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H28O11 |
| Molecular Weight | 492.50 g/mol |
| Exact Mass | 492.16316171 g/mol |
| Topological Polar Surface Area (TPSA) | 164.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-[(2S,3R,4S)-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/03fded80-82e4-11ee-a9cf-63f334cf274c.jpg "2D Structure of [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-[(2S,3R,4S)-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl benzoate")
| 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 | 97.83% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.24% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.96% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.88% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.70% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.19% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.18% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.48% | 91.49% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.36% | 83.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.53% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.49% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.07% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.33% | 98.95% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.30% | 89.67% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 83.98% | 89.44% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.10% | 92.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.47% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.28% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.13% | 91.07% |
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.
| Breynia vitis-idaea |
| PubChem | 11317861 |
| LOTUS | LTS0155436 |
| wikiData | Q105024482 |