Methyl 2,4-dihydroxy-6-octa-3,5-dienyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoate
| Internal ID | 1757e743-8aa2-4108-b38c-18311d71b3b7 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | methyl 2,4-dihydroxy-6-octa-3,5-dienyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoate |
| SMILES (Canonical) | CCC=CC=CCCC1=CC(=C(C(=C1C(=O)OC)O)C2C(C(C(C(O2)CO)O)O)O)O |
| SMILES (Isomeric) | CCC=CC=CCCC1=CC(=C(C(=C1C(=O)OC)O)C2C(C(C(C(O2)CO)O)O)O)O |
| InChI | InChI=1S/C22H30O9/c1-3-4-5-6-7-8-9-12-10-13(24)16(18(26)15(12)22(29)30-2)21-20(28)19(27)17(25)14(11-23)31-21/h4-7,10,14,17,19-21,23-28H,3,8-9,11H2,1-2H3 |
| InChI Key | PAQSDCXYDCDVRC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O9 |
| Molecular Weight | 438.50 g/mol |
| Exact Mass | 438.18898253 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 1.80 |
| There are no found synonyms. |
![2D Structure of Methyl 2,4-dihydroxy-6-octa-3,5-dienyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-24-dihydroxy-6-octa-35-dienyl-3-345-trihydroxy-6-hydroxymethyloxan-2-ylbenzoate.jpg "2D Structure of Methyl 2,4-dihydroxy-6-octa-3,5-dienyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoate")
| 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 | 99.54% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.26% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.16% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.73% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.82% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.47% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.72% | 95.93% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.42% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.94% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.71% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.03% | 92.62% |
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.
| There are no matching plants. |
| PubChem | 162814301 |
| LOTUS | LTS0194296 |
| wikiData | Q104194170 |