[(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate
| Internal ID | 3c8dce1a-300d-4cdc-8106-78153f7fda7f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate |
| SMILES (Canonical) | CC(=O)C1=CC=C(C=C1)OC2C(C(C(C(O2)COC(=O)C3=CC=C(C=C3)O)O)O)O |
| SMILES (Isomeric) | CC(=O)C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC=C(C=C3)O)O)O)O |
| InChI | InChI=1S/C21H22O9/c1-11(22)12-4-8-15(9-5-12)29-21-19(26)18(25)17(24)16(30-21)10-28-20(27)13-2-6-14(23)7-3-13/h2-9,16-19,21,23-26H,10H2,1H3/t16-,17-,18+,19-,21-/m1/s1 |
| InChI Key | HCJAUKQCYUHSKC-GQUPQBGVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H22O9 |
| Molecular Weight | 418.40 g/mol |
| Exact Mass | 418.12638228 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/2r3s4s5r6s-6-4-acetylphenoxy-345-trihydroxyoxan-2-ylmethyl-4-hydroxybenzoate.jpg "2D Structure of [(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate")
| 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 | 95.12% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.43% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.62% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.18% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.34% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.14% | 86.33% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 87.89% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.62% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.62% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.74% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.17% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.80% | 95.89% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 82.18% | 95.64% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.18% | 85.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.56% | 95.93% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.18% | 97.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.06% | 89.00% |
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.
| Scolopia chinensis |
| PubChem | 101861836 |
| LOTUS | LTS0168049 |
| wikiData | Q105025716 |