Quercetin 3-glucuronide-3'-sulfate
| Internal ID | fd9747d7-0d0c-45c0-869f-4e5c80df957d |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-3-O-glucuronides |
| IUPAC Name | (2S,3S,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-sulfooxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H18O16S/c22-7-4-9(24)12-11(5-7)34-17(6-1-2-8(23)10(3-6)37-38(31,32)33)18(13(12)25)35-21-16(28)14(26)15(27)19(36-21)20(29)30/h1-5,14-16,19,21-24,26-28H,(H,29,30)(H,31,32,33)/t14?,15-,16?,19-,21+/m0/s1 |
| InChI Key | BHFKPZSIVFOJEX-ROQVLGAUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H18O16S |
| Molecular Weight | 558.40 g/mol |
| Exact Mass | 558.03155566 g/mol |
| Topological Polar Surface Area (TPSA) | 275.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -0.97 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 6 |
| CHEBI:188308 |
| LMPK12112277 |
| (2S,3S,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-sulooxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5627 | 56.27% |
| Caco-2 | - | 0.9189 | 91.89% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.4645 | 46.45% |
| OATP2B1 inhibitior | + | 0.5924 | 59.24% |
| OATP1B1 inhibitior | + | 0.9230 | 92.30% |
| OATP1B3 inhibitior | + | 0.9398 | 93.98% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.4655 | 46.55% |
| P-glycoprotein inhibitior | - | 0.4681 | 46.81% |
| P-glycoprotein substrate | - | 0.7402 | 74.02% |
| CYP3A4 substrate | + | 0.6403 | 64.03% |
| CYP2C9 substrate | - | 0.8119 | 81.19% |
| CYP2D6 substrate | - | 0.8745 | 87.45% |
| CYP3A4 inhibition | - | 0.9129 | 91.29% |
| CYP2C9 inhibition | - | 0.8194 | 81.94% |
| CYP2C19 inhibition | - | 0.8443 | 84.43% |
| CYP2D6 inhibition | - | 0.9017 | 90.17% |
| CYP1A2 inhibition | - | 0.6960 | 69.60% |
| CYP2C8 inhibition | + | 0.9187 | 91.87% |
| CYP inhibitory promiscuity | - | 0.9004 | 90.04% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.5298 | 52.98% |
| Carcinogenicity (trinary) | Non-required | 0.6594 | 65.94% |
| Eye corrosion | - | 0.9474 | 94.74% |
| Eye irritation | - | 0.8492 | 84.92% |
| Skin irritation | - | 0.7571 | 75.71% |
| Skin corrosion | - | 0.8495 | 84.95% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6230 | 62.30% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5532 | 55.32% |
| skin sensitisation | - | 0.8385 | 83.85% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8444 | 84.44% |
| Acute Oral Toxicity (c) | III | 0.5941 | 59.41% |
| Estrogen receptor binding | + | 0.5969 | 59.69% |
| Androgen receptor binding | + | 0.7581 | 75.81% |
| Thyroid receptor binding | - | 0.5582 | 55.82% |
| Glucocorticoid receptor binding | + | 0.6306 | 63.06% |
| Aromatase binding | - | 0.7113 | 71.13% |
| PPAR gamma | + | 0.5640 | 56.40% |
| Honey bee toxicity | - | 0.7773 | 77.73% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9886 | 98.86% |
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 | 97.73% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 95.55% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.43% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.23% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.90% | 91.49% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 94.34% | 85.31% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.21% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.28% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.28% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.86% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.57% | 94.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 86.67% | 95.64% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.65% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.10% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.66% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.55% | 94.45% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 82.22% | 94.45% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.21% | 96.00% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 80.44% | 97.53% |
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 | 44259321 |
| LOTUS | LTS0243988 |
| wikiData | Q104935916 |