[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2R)-2-acetyloxy-3-hydroxy-3-methylbutanoate
| Internal ID | e56e50f8-929d-4684-b8d0-deb85afdad08 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2R)-2-acetyloxy-3-hydroxy-3-methylbutanoate |
| SMILES (Canonical) | CC(=O)OC(C(=O)OCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)C(C)(C)O |
| SMILES (Isomeric) | CC(=O)O[C@@H](C(=O)OCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(C)(C)O |
| InChI | InChI=1S/C20H28O11/c1-10(22)29-17(20(2,3)27)18(26)28-9-11-4-6-12(7-5-11)30-19-16(25)15(24)14(23)13(8-21)31-19/h4-7,13-17,19,21,23-25,27H,8-9H2,1-3H3/t13-,14-,15+,16-,17+,19-/m1/s1 |
| InChI Key | RXXZTHWYSQOQKC-FJANGAQTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O11 |
| Molecular Weight | 444.40 g/mol |
| Exact Mass | 444.16316171 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | -0.30 |
| There are no found synonyms. |
![2D Structure of [4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2R)-2-acetyloxy-3-hydroxy-3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/8de48ce0-8565-11ee-9b53-517dcac2630f.jpg "2D Structure of [4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2R)-2-acetyloxy-3-hydroxy-3-methylbutanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.57% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.18% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.44% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.29% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.29% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.24% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.81% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.85% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.79% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.01% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.81% | 95.89% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 85.35% | 85.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.68% | 86.33% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.39% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.49% | 95.56% |
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.
| Sicana odorifera |
| Zingiber zerumbet |
| PubChem | 163010536 |
| LOTUS | LTS0072536 |
| wikiData | Q105370760 |