3,4-dihydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid
| Internal ID | 68cf00d8-9d7d-4e0c-9515-c83faa7b86ba |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 3,4-dihydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid |
| SMILES (Canonical) | C1=CC(=C(C(=C1C(=O)O)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C(=C1C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O)O |
| InChI | InChI=1S/C20H20O14/c21-8-2-1-7(18(29)30)17(13(8)25)34-20-16(28)15(27)14(26)11(33-20)5-32-19(31)6-3-9(22)12(24)10(23)4-6/h1-4,11,14-16,20-28H,5H2,(H,29,30)/t11-,14-,15+,16-,20+/m1/s1 |
| InChI Key | MANZFHVJGHCTOA-MYOZJNGHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H20O14 |
| Molecular Weight | 484.40 g/mol |
| Exact Mass | 484.08530531 g/mol |
| Topological Polar Surface Area (TPSA) | 244.00 Ų |
| XlogP | -0.80 |
| There are no found synonyms. |
![2D Structure of 3,4-dihydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/0ac6fe20-861f-11ee-8377-818c07040306.jpg "2D Structure of 3,4-dihydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.82% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 95.23% | 90.71% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 93.52% | 83.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.16% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.05% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.08% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.23% | 96.09% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 88.60% | 94.42% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.83% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.90% | 99.15% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 86.40% | 95.71% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 85.13% | 95.64% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.49% | 94.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.30% | 95.17% |
| CHEMBL3891 | P07384 | Calpain 1 | 82.39% | 93.04% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.05% | 81.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.23% | 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.
| Phyllanthus emblica |
| PubChem | 162844024 |
| LOTUS | LTS0234759 |
| wikiData | Q105160448 |