[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (E)-3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
| Internal ID | 1b504d35-80cd-4878-ac62-567384b2c186 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (E)-3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate |
| SMILES (Canonical) | C1=CC(=CC=C1O)OC2C(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O |
| InChI | InChI=1S/C27H32O15/c28-10-17-20(32)22(34)25(37)27(41-17)40-16-7-1-12(9-15(16)30)2-8-19(31)38-11-18-21(33)23(35)24(36)26(42-18)39-14-5-3-13(29)4-6-14/h1-9,17-18,20-30,32-37H,10-11H2/b8-2+/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1 |
| InChI Key | LVNKDWCWDJNUNM-XIFJHSAQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H32O15 |
| Molecular Weight | 596.50 g/mol |
| Exact Mass | 596.17412031 g/mol |
| Topological Polar Surface Area (TPSA) | 245.00 Ų |
| XlogP | -1.00 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (E)-3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/daaa3910-858c-11ee-95a3-f3a299421240.jpg "2D Structure of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (E)-3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate")
| 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 | 98.81% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.24% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 95.23% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.16% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.94% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.72% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.30% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.79% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.95% | 91.49% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.92% | 90.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.17% | 86.92% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.89% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.45% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.21% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.18% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.67% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.99% | 99.15% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 81.39% | 95.78% |
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.
| Grevillea robusta |
| Vaccinium dunalianum |
| PubChem | 101023291 |
| LOTUS | LTS0177230 |
| wikiData | Q105157947 |