[6-[2-(3,4-Dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
| Internal ID | ff9f9cc5-4575-4efd-8730-ede7ede883f9 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | [6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | C1=CC(=C(C=C1CCOC2C(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1CCOC2C(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)O)O)O)O)O)O)O |
| InChI | InChI=1S/C23H26O11/c24-14-4-1-12(9-16(14)26)3-6-19(28)33-11-18-20(29)21(30)22(31)23(34-18)32-8-7-13-2-5-15(25)17(27)10-13/h1-6,9-10,18,20-27,29-31H,7-8,11H2 |
| InChI Key | LFKQVVDFNHDYNK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H26O11 |
| Molecular Weight | 478.40 g/mol |
| Exact Mass | 478.14751164 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.13 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [6-[2-(3,4-Dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/07/a2242a80-2569-11ee-acf8-13d5f3cacfcc.jpg "2D Structure of [6-[2-(3,4-Dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6933 | 69.33% |
| Caco-2 | - | 0.8938 | 89.38% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.7695 | 76.95% |
| OATP2B1 inhibitior | - | 0.7112 | 71.12% |
| OATP1B1 inhibitior | + | 0.9024 | 90.24% |
| OATP1B3 inhibitior | + | 0.9235 | 92.35% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.5974 | 59.74% |
| P-glycoprotein inhibitior | - | 0.5997 | 59.97% |
| P-glycoprotein substrate | - | 0.8905 | 89.05% |
| CYP3A4 substrate | + | 0.5825 | 58.25% |
| CYP2C9 substrate | - | 0.8026 | 80.26% |
| CYP2D6 substrate | - | 0.8595 | 85.95% |
| CYP3A4 inhibition | - | 0.8531 | 85.31% |
| CYP2C9 inhibition | - | 0.5814 | 58.14% |
| CYP2C19 inhibition | - | 0.7090 | 70.90% |
| CYP2D6 inhibition | - | 0.8795 | 87.95% |
| CYP1A2 inhibition | - | 0.8123 | 81.23% |
| CYP2C8 inhibition | + | 0.6823 | 68.23% |
| CYP inhibitory promiscuity | - | 0.6635 | 66.35% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6621 | 66.21% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.8948 | 89.48% |
| Skin irritation | - | 0.8358 | 83.58% |
| Skin corrosion | - | 0.9576 | 95.76% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3709 | 37.09% |
| Micronuclear | - | 0.5967 | 59.67% |
| Hepatotoxicity | - | 0.8500 | 85.00% |
| skin sensitisation | - | 0.7851 | 78.51% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.9331 | 93.31% |
| Acute Oral Toxicity (c) | III | 0.7165 | 71.65% |
| Estrogen receptor binding | + | 0.6657 | 66.57% |
| Androgen receptor binding | + | 0.6039 | 60.39% |
| Thyroid receptor binding | + | 0.5313 | 53.13% |
| Glucocorticoid receptor binding | + | 0.5381 | 53.81% |
| Aromatase binding | - | 0.5494 | 54.94% |
| PPAR gamma | + | 0.5902 | 59.02% |
| Honey bee toxicity | - | 0.7404 | 74.04% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.8964 | 89.64% |
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 | 99.44% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.60% | 91.49% |
| CHEMBL3194 | P02766 | Transthyretin | 95.71% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.68% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.00% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.84% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.78% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.92% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.70% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.16% | 94.45% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.15% | 86.92% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 85.03% | 96.37% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.00% | 96.95% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 85.00% | 80.78% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.85% | 98.95% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.84% | 85.31% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.50% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.74% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.05% | 97.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.90% | 94.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 78380900 |
| NPASS | NPC89124 |
| LOTUS | LTS0179931 |
| wikiData | Q105151053 |