[2-[2-(3,4-Dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
| Internal ID | eaef4fac-a791-4673-b384-036664419fe6 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | [2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C=CC(=O)OC2C(C(C(OC2OCCC3=CC(=C(C=C3)O)O)CO)O)O)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)C=CC(=O)OC2C(C(C(OC2OCCC3=CC(=C(C=C3)O)O)CO)O)O)O |
| InChI | InChI=1S/C24H28O11/c1-32-18-11-13(3-6-16(18)27)4-7-20(29)35-23-22(31)21(30)19(12-25)34-24(23)33-9-8-14-2-5-15(26)17(28)10-14/h2-7,10-11,19,21-28,30-31H,8-9,12H2,1H3 |
| InChI Key | CELUHKZRIDESEX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H28O11 |
| Molecular Weight | 492.50 g/mol |
| Exact Mass | 492.16316171 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 0.44 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [2-[2-(3,4-Dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/f1cc5e50-85a9-11ee-8c87-854de78476a4.jpg "2D Structure of [2-[2-(3,4-Dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6919 | 69.19% |
| Caco-2 | - | 0.8792 | 87.92% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7431 | 74.31% |
| OATP2B1 inhibitior | - | 0.8523 | 85.23% |
| OATP1B1 inhibitior | + | 0.8594 | 85.94% |
| OATP1B3 inhibitior | + | 0.9688 | 96.88% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6756 | 67.56% |
| P-glycoprotein inhibitior | - | 0.5086 | 50.86% |
| P-glycoprotein substrate | - | 0.7224 | 72.24% |
| CYP3A4 substrate | + | 0.6274 | 62.74% |
| CYP2C9 substrate | - | 0.8023 | 80.23% |
| CYP2D6 substrate | - | 0.8521 | 85.21% |
| CYP3A4 inhibition | - | 0.8703 | 87.03% |
| CYP2C9 inhibition | - | 0.7065 | 70.65% |
| CYP2C19 inhibition | - | 0.8020 | 80.20% |
| CYP2D6 inhibition | - | 0.8988 | 89.88% |
| CYP1A2 inhibition | - | 0.8176 | 81.76% |
| CYP2C8 inhibition | + | 0.7640 | 76.40% |
| CYP inhibitory promiscuity | - | 0.6681 | 66.81% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7119 | 71.19% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9271 | 92.71% |
| Skin irritation | - | 0.8309 | 83.09% |
| Skin corrosion | - | 0.9527 | 95.27% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7646 | 76.46% |
| Micronuclear | - | 0.6267 | 62.67% |
| Hepatotoxicity | - | 0.8250 | 82.50% |
| skin sensitisation | - | 0.8555 | 85.55% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.9614 | 96.14% |
| Acute Oral Toxicity (c) | III | 0.7787 | 77.87% |
| Estrogen receptor binding | + | 0.7262 | 72.62% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.5355 | 53.55% |
| Glucocorticoid receptor binding | + | 0.6289 | 62.89% |
| Aromatase binding | - | 0.5441 | 54.41% |
| PPAR gamma | - | 0.4849 | 48.49% |
| Honey bee toxicity | - | 0.7492 | 74.92% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.7063 | 70.63% |
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 | 99.52% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.18% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.53% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.79% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 95.33% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.47% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.75% | 94.45% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 92.14% | 86.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.83% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.22% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.06% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.96% | 96.95% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 87.30% | 80.78% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.80% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.21% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.29% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.53% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85403662 |
| LOTUS | LTS0135531 |
| wikiData | Q104955834 |