(1R,3R,4S,5R)-3,4-dihydroxy-1,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid
| Internal ID | dc9728a1-ce4c-428b-831d-6b9482d921c9 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclitols and derivatives > Quinic acids and derivatives > O-galloylquinic acids and derivatives |
| IUPAC Name | (1R,3R,4S,5R)-3,4-dihydroxy-1,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid |
| SMILES (Canonical) | C1C(C(C(CC1(C(=O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O |
| SMILES (Isomeric) | C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O |
| InChI | InChI=1S/C21H20O14/c22-9-1-7(2-10(23)15(9)27)18(30)34-14-6-21(20(32)33,5-13(26)17(14)29)35-19(31)8-3-11(24)16(28)12(25)4-8/h1-4,13-14,17,22-29H,5-6H2,(H,32,33)/t13-,14-,17+,21-/m1/s1 |
| InChI Key | FQNDJQJKZKQULP-COESMTMPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H20O14 |
| Molecular Weight | 496.40 g/mol |
| Exact Mass | 496.08530531 g/mol |
| Topological Polar Surface Area (TPSA) | 252.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of (1R,3R,4S,5R)-3,4-dihydroxy-1,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/1r3r4s5r-34-dihydroxy-15-bis345-trihydroxybenzoyloxycyclohexane-1-carboxylic-acid.jpg "2D Structure of (1R,3R,4S,5R)-3,4-dihydroxy-1,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-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 | 98.87% | 91.11% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 94.49% | 97.53% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.79% | 96.09% |
| CHEMBL3194 | P02766 | Transthyretin | 92.17% | 90.71% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 89.52% | 94.97% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 89.09% | 83.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.39% | 96.38% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.79% | 94.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.27% | 86.33% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.14% | 94.42% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.78% | 94.08% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.54% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.20% | 91.07% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.98% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.87% | 89.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.57% | 94.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.40% | 90.00% |
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.
| Castanopsis fissa |
| PubChem | 10696579 |
| LOTUS | LTS0132333 |
| wikiData | Q104999732 |