(1R,3R,4S,5S)-3-((E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoyl)Oxy-1,4,5-Trihydroxycyclohexane-1-Carboxylic Acid
| Internal ID | 6a348157-edbd-45c6-a892-ca720f6e39dd |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclitols and derivatives > Quinic acids and derivatives |
| IUPAC Name | (1R,3R,4S,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12+,14-,16+/m0/s1 |
| InChI Key | CWVRJTMFETXNAD-XGVQRKRESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H18O9 |
| Molecular Weight | 354.31 g/mol |
| Exact Mass | 354.09508215 g/mol |
| Topological Polar Surface Area (TPSA) | 165.00 Ų |
| XlogP | -0.40 |
| (1R,3R,4S,5S)-3-((E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoyl)Oxy-1,4,5-Trihydroxycyclohexane-1-Carboxylic Acid |
| CHEMBL1552319 |
| NCGC00017241-02 |
| NCGC00142471-01 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL3577 | P00352 | Aldehyde dehydrogenase 1A1 |
44668.4 nM |
Potency |
via CMAUP
|
| CHEMBL1900 | P15121 | Aldose reductase |
300 nM |
IC50 |
via Super-PRED
|
| CHEMBL4159 | Q99714 | Endoplasmic reticulum-associated amyloid beta-peptide-binding protein |
39810.7 nM |
Potency |
via CMAUP
|
| CHEMBL1293226 | B2RXH2 | Lysine-specific demethylase 4D-like |
12589.3 nM |
Potency |
via CMAUP
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.68% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 92.33% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.21% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.84% | 94.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.80% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.73% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.16% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.14% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.83% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.63% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.33% | 96.00% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 90.18% | 97.53% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.66% | 94.08% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 88.14% | 94.23% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.78% | 85.31% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.47% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.05% | 99.15% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 84.95% | 94.97% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.72% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.57% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.18% | 91.19% |
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.
| Cydonia oblonga |
| Lonicera japonica |
| Uvaria chamae |
| PubChem | 11870310 |
| NPASS | NPC152942 |
| ChEMBL | CHEMBL1552319 |
| LOTUS | LTS0160566 |
| wikiData | Q104971614 |