3-[3-(3,4-Dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid
Internal ID | c49077e2-97f8-4434-947a-9ed6d46c2e9a |
Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclitols and derivatives > Quinic acids and derivatives |
IUPAC Name | 3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid |
SMILES (Canonical) | C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O |
SMILES (Isomeric) | C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O |
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) |
InChI Key | CWVRJTMFETXNAD-UHFFFAOYSA-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 |
MFCD00003862 |
DTXSID80859336 |
SY011093 |
FT-0623666 |
3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid |
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
Proven Targets:
CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
---|---|---|---|---|---|
CHEMBL1900 | P15121 | Aldose reductase |
300 nM |
IC50 |
via Super-PRED
|
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.
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PubChem | 348159 |
LOTUS | LTS0143901 |
wikiData | Q103818125 |