Ethyl 6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
| Internal ID | d175c120-d56f-473f-b637-b3c4ca16cc52 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-3-O-glucuronides |
| IUPAC Name | ethyl 6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H22O13/c1-2-33-22(32)21-17(30)16(29)18(31)23(36-21)35-20-15(28)14-12(27)6-9(24)7-13(14)34-19(20)8-3-4-10(25)11(26)5-8/h3-7,16-18,21,23-27,29-31H,2H2,1H3 |
| InChI Key | ARHZOOUFQQMDOW-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H22O13 |
| Molecular Weight | 506.40 g/mol |
| Exact Mass | 506.10604075 g/mol |
| Topological Polar Surface Area (TPSA) | 213.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 0.03 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of Ethyl 6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/f2a06310-845f-11ee-a02e-db041b059bac.jpg "2D Structure of Ethyl 6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7418 | 74.18% |
| Caco-2 | - | 0.9087 | 90.87% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7573 | 75.73% |
| OATP2B1 inhibitior | + | 0.5879 | 58.79% |
| OATP1B1 inhibitior | + | 0.9206 | 92.06% |
| OATP1B3 inhibitior | + | 0.9046 | 90.46% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.4766 | 47.66% |
| P-glycoprotein inhibitior | - | 0.4364 | 43.64% |
| P-glycoprotein substrate | - | 0.7292 | 72.92% |
| CYP3A4 substrate | + | 0.6647 | 66.47% |
| CYP2C9 substrate | + | 0.5186 | 51.86% |
| CYP2D6 substrate | - | 0.8781 | 87.81% |
| CYP3A4 inhibition | - | 0.9303 | 93.03% |
| CYP2C9 inhibition | - | 0.6527 | 65.27% |
| CYP2C19 inhibition | - | 0.7575 | 75.75% |
| CYP2D6 inhibition | - | 0.9769 | 97.69% |
| CYP1A2 inhibition | - | 0.8052 | 80.52% |
| CYP2C8 inhibition | + | 0.9338 | 93.38% |
| CYP inhibitory promiscuity | - | 0.6435 | 64.35% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7175 | 71.75% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.8649 | 86.49% |
| Skin irritation | - | 0.7900 | 79.00% |
| Skin corrosion | - | 0.9446 | 94.46% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4493 | 44.93% |
| Micronuclear | + | 0.7333 | 73.33% |
| Hepatotoxicity | + | 0.5718 | 57.18% |
| skin sensitisation | - | 0.8968 | 89.68% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7860 | 78.60% |
| Acute Oral Toxicity (c) | III | 0.6887 | 68.87% |
| Estrogen receptor binding | + | 0.8023 | 80.23% |
| Androgen receptor binding | + | 0.8067 | 80.67% |
| Thyroid receptor binding | - | 0.5216 | 52.16% |
| Glucocorticoid receptor binding | + | 0.6908 | 69.08% |
| Aromatase binding | - | 0.5539 | 55.39% |
| PPAR gamma | + | 0.5987 | 59.87% |
| Honey bee toxicity | - | 0.7949 | 79.49% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6250 | 62.50% |
| Fish aquatic toxicity | + | 0.9672 | 96.72% |
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 |
|---|---|---|---|---|
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.44% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.12% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.29% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.93% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.03% | 94.73% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 93.20% | 95.64% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.74% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.28% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.95% | 99.17% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 90.79% | 93.65% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.37% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.15% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.18% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.21% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.13% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.05% | 96.95% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.53% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.53% | 99.15% |
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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| There are no matching plants. |
| PubChem | 74978192 |
| LOTUS | LTS0130154 |
| wikiData | Q104917326 |