4-[4,5-Diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy-2,6-dihydroxybenzoic acid
| Internal ID | 7594f71d-f329-485a-a851-74a66a2ee7da |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 4-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy-2,6-dihydroxybenzoic acid |
| SMILES (Canonical) | CC(=O)OCC1C(C(C(C(O1)OC2=CC(=C(C(=C2)O)C(=O)O)O)O)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC(=O)OCC1C(C(C(C(O1)OC2=CC(=C(C(=C2)O)C(=O)O)O)O)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C19H22O13/c1-7(20)28-6-13-16(29-8(2)21)17(30-9(3)22)15(25)19(32-13)31-10-4-11(23)14(18(26)27)12(24)5-10/h4-5,13,15-17,19,23-25H,6H2,1-3H3,(H,26,27) |
| InChI Key | DUMGUBGOMIWXTN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H22O13 |
| Molecular Weight | 458.40 g/mol |
| Exact Mass | 458.10604075 g/mol |
| Topological Polar Surface Area (TPSA) | 195.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of 4-[4,5-Diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy-2,6-dihydroxybenzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/4-45-diacetyloxy-6-acetyloxymethyl-3-hydroxyoxan-2-yloxy-26-dihydroxybenzoic-acid.jpg "2D Structure of 4-[4,5-Diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy-2,6-dihydroxybenzoic 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.82% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.61% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.80% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.14% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.83% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.53% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.24% | 92.50% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.95% | 94.42% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.67% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.75% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.89% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.47% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.32% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 82.59% | 90.71% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 82.35% | 95.71% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.73% | 94.62% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.86% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.28% | 95.89% |
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.
| Phegopteris connectilis |
| PubChem | 163092670 |
| LOTUS | LTS0066264 |
| wikiData | Q104989328 |