Methyl 3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylate
| Internal ID | d6e78dc7-8987-4ff2-a386-19e5b307a324 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclitols and derivatives > Quinic acids and derivatives |
| IUPAC Name | methyl 3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3 |
| InChI Key | MZNIJRAPCCELQX-UHFFFAOYSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C17H20O9 |
| Molecular Weight | 368.30 g/mol |
| Exact Mass | 368.11073221 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | -0.56 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of Methyl 3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-3-3-34-dihydroxyphenylprop-2-enoyloxy-145-trihydroxycyclohexane-1-carboxylate.jpg "2D Structure of Methyl 3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8769 | 87.69% |
| Caco-2 | - | 0.8793 | 87.93% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6855 | 68.55% |
| OATP2B1 inhibitior | - | 0.7188 | 71.88% |
| OATP1B1 inhibitior | + | 0.9582 | 95.82% |
| OATP1B3 inhibitior | + | 0.9446 | 94.46% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.8338 | 83.38% |
| BSEP inhibitior | - | 0.4699 | 46.99% |
| P-glycoprotein inhibitior | - | 0.8564 | 85.64% |
| P-glycoprotein substrate | - | 0.7206 | 72.06% |
| CYP3A4 substrate | + | 0.5942 | 59.42% |
| CYP2C9 substrate | - | 0.7985 | 79.85% |
| CYP2D6 substrate | - | 0.8456 | 84.56% |
| CYP3A4 inhibition | - | 0.8695 | 86.95% |
| CYP2C9 inhibition | - | 0.8469 | 84.69% |
| CYP2C19 inhibition | - | 0.8839 | 88.39% |
| CYP2D6 inhibition | - | 0.9343 | 93.43% |
| CYP1A2 inhibition | - | 0.7550 | 75.50% |
| CYP2C8 inhibition | - | 0.5717 | 57.17% |
| CYP inhibitory promiscuity | - | 0.9668 | 96.68% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9143 | 91.43% |
| Carcinogenicity (trinary) | Non-required | 0.6177 | 61.77% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9446 | 94.46% |
| Skin irritation | - | 0.6601 | 66.01% |
| Skin corrosion | - | 0.8760 | 87.60% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4480 | 44.80% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.7625 | 76.25% |
| skin sensitisation | - | 0.7312 | 73.12% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.9167 | 91.67% |
| Acute Oral Toxicity (c) | III | 0.6739 | 67.39% |
| Estrogen receptor binding | + | 0.7995 | 79.95% |
| Androgen receptor binding | + | 0.7168 | 71.68% |
| Thyroid receptor binding | + | 0.5310 | 53.10% |
| Glucocorticoid receptor binding | + | 0.7170 | 71.70% |
| Aromatase binding | + | 0.5292 | 52.92% |
| PPAR gamma | + | 0.5817 | 58.17% |
| Honey bee toxicity | - | 0.8318 | 83.18% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9717 | 97.17% |
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 | 99.82% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.16% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.05% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.49% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.66% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.10% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.95% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.02% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.33% | 89.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 88.17% | 85.31% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.42% | 91.49% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.97% | 91.03% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.46% | 90.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.40% | 83.82% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.76% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.03% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.85% | 98.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.47% | 91.07% |
| CHEMBL3194 | P02766 | Transthyretin | 82.47% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.32% | 98.95% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 81.95% | 97.53% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.95% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.16% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73412063 |
| LOTUS | LTS0085688 |
| wikiData | Q104172201 |