1-[4-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]ethanone
| Internal ID | b5d7afd3-2a45-4a18-922d-456bdc2d8bbb |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]ethanone |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C(C(=C3)O)C(=O)C)O)CO)O)O)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C(C(=C3)O)C(=O)C)O)CO)O)O)O)O)O |
| InChI | InChI=1S/C20H28O13/c1-6(22)12-9(23)3-8(4-10(12)24)31-20-18(16(28)14(26)11(5-21)32-20)33-19-17(29)15(27)13(25)7(2)30-19/h3-4,7,11,13-21,23-29H,5H2,1-2H3 |
| InChI Key | HAJRFFOSWOEITM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O13 |
| Molecular Weight | 476.40 g/mol |
| Exact Mass | 476.15299094 g/mol |
| Topological Polar Surface Area (TPSA) | 216.00 Ų |
| XlogP | -1.80 |
| There are no found synonyms. |
![2D Structure of 1-[4-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/f2a0ac30-8680-11ee-93f3-e3353bb48926.jpg "2D Structure of 1-[4-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]ethanone")
| 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 | 99.20% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.61% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.53% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.48% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.99% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.18% | 99.17% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.94% | 97.36% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.15% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.10% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.36% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.61% | 96.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.70% | 95.93% |
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.
| Bursera simaruba |
| PubChem | 4192933 |
| LOTUS | LTS0130541 |
| wikiData | Q105024919 |