Ethyl 6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
| Internal ID | 370fd8ec-798b-47c6-9e20-5552649fc9b8 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-3-O-glucuronides |
| IUPAC Name | ethyl 6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H22O12/c1-2-32-22(31)21-17(29)16(28)18(30)23(35-21)34-20-15(27)14-12(26)7-11(25)8-13(14)33-19(20)9-3-5-10(24)6-4-9/h3-8,16-18,21,23-26,28-30H,2H2,1H3 |
| InChI Key | YRZVQHMIYVCUGI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H22O12 |
| Molecular Weight | 490.40 g/mol |
| Exact Mass | 490.11112613 g/mol |
| Topological Polar Surface Area (TPSA) | 192.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 0.33 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of Ethyl 6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/ethyl-6-57-dihydroxy-2-4-hydroxyphenyl-4-oxochromen-3-yloxy-345-trihydroxyoxane-2-carboxylate.jpg "2D Structure of Ethyl 6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-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 | - | 0.9095 | 90.95% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7573 | 75.73% |
| OATP2B1 inhibitior | + | 0.5857 | 58.57% |
| OATP1B1 inhibitior | + | 0.8803 | 88.03% |
| OATP1B3 inhibitior | + | 0.9046 | 90.46% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6462 | 64.62% |
| P-glycoprotein inhibitior | + | 0.5830 | 58.30% |
| P-glycoprotein substrate | - | 0.6919 | 69.19% |
| CYP3A4 substrate | + | 0.6560 | 65.60% |
| CYP2C9 substrate | + | 0.5139 | 51.39% |
| CYP2D6 substrate | - | 0.8804 | 88.04% |
| 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 | + | 0.9173 | 91.73% |
| 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 | - | 0.8613 | 86.13% |
| Skin irritation | - | 0.7900 | 79.00% |
| Skin corrosion | - | 0.9446 | 94.46% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5313 | 53.13% |
| Micronuclear | + | 0.7333 | 73.33% |
| Hepatotoxicity | - | 0.5657 | 56.57% |
| skin sensitisation | - | 0.8968 | 89.68% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7136 | 71.36% |
| Acute Oral Toxicity (c) | III | 0.6887 | 68.87% |
| Estrogen receptor binding | + | 0.7770 | 77.70% |
| Androgen receptor binding | + | 0.8211 | 82.11% |
| Thyroid receptor binding | - | 0.5451 | 54.51% |
| Glucocorticoid receptor binding | + | 0.6743 | 67.43% |
| Aromatase binding | - | 0.5696 | 56.96% |
| PPAR gamma | + | 0.6482 | 64.82% |
| Honey bee toxicity | - | 0.8200 | 82.00% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6350 | 63.50% |
| 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 | 97.26% | 89.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 97.15% | 95.64% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.84% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.14% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.03% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.39% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.79% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.36% | 99.17% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 89.59% | 93.65% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.03% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.81% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.87% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.51% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.40% | 94.45% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.56% | 90.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.39% | 99.23% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.99% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.42% | 96.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.33% | 95.89% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 81.11% | 95.78% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.60% | 94.80% |
| CHEMBL3194 | P02766 | Transthyretin | 80.13% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74978063 |
| LOTUS | LTS0077022 |
| wikiData | Q105359465 |