6-Acetyl-4-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-7-methylnaphthalene-2-carboxylic acid
| Internal ID | e8070d40-0a77-4961-99cd-b49d30e93101 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 6-acetyl-4-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-7-methylnaphthalene-2-carboxylic acid |
| SMILES (Canonical) | CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)O)C(=O)O |
| SMILES (Isomeric) | CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)O)C(=O)O |
| InChI | InChI=1S/C26H32O15/c1-8-3-10-4-11(24(36)37)5-12(16(10)19(32)15(8)9(2)29)38-26-22(35)23(18(31)14(7-28)40-26)41-25-21(34)20(33)17(30)13(6-27)39-25/h3-5,13-14,17-18,20-23,25-28,30-35H,6-7H2,1-2H3,(H,36,37) |
| InChI Key | AGCIKODKGSVZNC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H32O15 |
| Molecular Weight | 584.50 g/mol |
| Exact Mass | 584.17412031 g/mol |
| Topological Polar Surface Area (TPSA) | 253.00 Ų |
| XlogP | -0.80 |
| There are no found synonyms. |
![2D Structure of 6-Acetyl-4-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-7-methylnaphthalene-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d4b6baa0-83ee-11ee-97f5-dde0eb65d284.jpg "2D Structure of 6-Acetyl-4-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-7-methylnaphthalene-2-carboxylic acid")
| 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 | 97.18% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.02% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.62% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.94% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.47% | 97.21% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.02% | 96.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 87.88% | 94.42% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.19% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.01% | 96.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.34% | 94.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 84.89% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.70% | 96.09% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.05% | 81.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.45% | 89.34% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.88% | 95.50% |
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.
| Rumex patientia |
| PubChem | 163045466 |
| LOTUS | LTS0054041 |
| wikiData | Q104911698 |