4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-hydroxyoxan-2-yl]oxy-2,6-dihydroxybenzoic acid
Internal ID | 78021065-8e64-4907-89ea-6e7c66655974 |
Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
IUPAC Name | 4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-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)OC(=O)C)OC(=O)C)O |
SMILES (Isomeric) | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C(C(=C2)O)C(=O)O)O)OC(=O)C)OC(=O)C)O |
InChI | InChI=1S/C19H22O13/c1-7(20)28-6-13-15(25)16(29-8(2)21)17(30-9(3)22)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)/t13-,15-,16+,17-,19-/m1/s1 |
InChI Key | BQGVDLIJZKWSME-WIMVFMHDSA-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-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-hydroxyoxan-2-yl]oxy-2,6-dihydroxybenzoic acid 2D Structure of 4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-hydroxyoxan-2-yl]oxy-2,6-dihydroxybenzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/88cf30c0-8642-11ee-940d-4539e8eef3bf.jpg)
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 | 97.22% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.88% | 96.09% |
CHEMBL3401 | O75469 | Pregnane X receptor | 92.71% | 94.73% |
CHEMBL2581 | P07339 | Cathepsin D | 89.94% | 98.95% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.70% | 97.21% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.04% | 99.17% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.72% | 99.15% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.92% | 92.50% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.67% | 86.33% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.20% | 94.45% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.59% | 89.00% |
CHEMBL4208 | P20618 | Proteasome component C5 | 83.39% | 90.00% |
CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.11% | 94.42% |
CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 82.98% | 95.71% |
CHEMBL3194 | P02766 | Transthyretin | 82.59% | 90.71% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.46% | 95.89% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 80.99% | 91.49% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.95% | 91.19% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 80.51% | 95.93% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.24% | 94.62% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.00% | 95.56% |
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 | 100998031 |
LOTUS | LTS0223014 |
wikiData | Q104944336 |