[2-[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-[6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxybenzoate
| Internal ID | dbacb24d-2969-4310-be7a-f2b524ecd38d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-[6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxybenzoate |
| SMILES (Canonical) | C1=CC=C(C=C1)C(=O)OCC2C(C(C(C(O2)OC3=CC=CC(=C3C(=O)OCC4=CC=CC=C4OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC=C(C=C1)C(=O)OCC2C(C(C(C(O2)OC3=CC=CC(=C3C(=O)OCC4=CC=CC=C4OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O |
| InChI | InChI=1S/C33H36O16/c34-13-21-24(36)26(38)28(40)32(48-21)46-19-11-5-4-9-17(19)14-44-31(43)23-18(35)10-6-12-20(23)47-33-29(41)27(39)25(37)22(49-33)15-45-30(42)16-7-2-1-3-8-16/h1-12,21-22,24-29,32-41H,13-15H2 |
| InChI Key | XQSWKZNKGXASCN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H36O16 |
| Molecular Weight | 688.60 g/mol |
| Exact Mass | 688.20033506 g/mol |
| Topological Polar Surface Area (TPSA) | 251.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of [2-[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-[6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/06e229a0-8609-11ee-be63-114fb3dedf4f.jpg "2D Structure of [2-[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-[6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-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 | 94.76% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.66% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.63% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.01% | 91.11% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 93.39% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.23% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.99% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.40% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.17% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.13% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.29% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.14% | 97.09% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.65% | 83.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.34% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.11% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.43% | 95.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.40% | 96.61% |
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.
| Prunus grayana |
| PubChem | 162952880 |
| LOTUS | LTS0186190 |
| wikiData | Q105340014 |