2,6-Dihydroxy-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
| Internal ID | caad6fad-7bc3-4f63-a78f-29b68ceb91cb |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | 2,6-dihydroxy-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic 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)OC(=O)C |
| SMILES (Isomeric) | CC(=O)OCC1C(C(C(C(O1)OC2=CC(=C(C(=C2)O)C(=O)O)O)OC(=O)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C21H24O14/c1-8(22)30-7-15-17(31-9(2)23)18(32-10(3)24)19(33-11(4)25)21(35-15)34-12-5-13(26)16(20(28)29)14(27)6-12/h5-6,15,17-19,21,26-27H,7H2,1-4H3,(H,28,29) |
| InChI Key | KLJIMBOVPMSFMM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24O14 |
| Molecular Weight | 500.40 g/mol |
| Exact Mass | 500.11660544 g/mol |
| Topological Polar Surface Area (TPSA) | 201.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of 2,6-Dihydroxy-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/26-dihydroxy-4-345-triacetyloxy-6-acetyloxymethyloxan-2-yloxybenzoic-acid.jpg "2D Structure of 2,6-Dihydroxy-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic 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 | 96.17% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.15% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.51% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.00% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.61% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.40% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.27% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.53% | 90.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.05% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.85% | 94.45% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.96% | 94.42% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.76% | 96.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.63% | 94.80% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.56% | 97.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.47% | 91.19% |
| CHEMBL3194 | P02766 | Transthyretin | 81.70% | 90.71% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 80.29% | 95.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.15% | 94.00% |
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 | 162847527 |
| LOTUS | LTS0135995 |
| wikiData | Q105142653 |