Quercetin 3'-O-sulfate
| Internal ID | 5e5b0521-e338-435a-ab95-f598c9779820 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavones > Flavonols |
| IUPAC Name | [2-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H10O10S/c16-7-4-9(18)12-11(5-7)24-15(14(20)13(12)19)6-1-2-8(17)10(3-6)25-26(21,22)23/h1-5,16-18,20H,(H,21,22,23) |
| InChI Key | OSCLBBUATYLBQA-UHFFFAOYSA-N |
| Popularity | 22 references in papers |
| Molecular Formula | C15H10O10S |
| Molecular Weight | 382.30 g/mol |
| Exact Mass | 381.99946769 g/mol |
| Topological Polar Surface Area (TPSA) | 179.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.46 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| 62369-28-2 |
| [2-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl] hydrogen sulfate |
| (2-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl) hydrogen sulfate |
| RefChem:178074 |
| quercetin 3'-sulfate |
| 2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-4h-chromen-2-yl)phenyl hydrogen sulfate |
| Quercetin 3'-O-sulphate |
| SCHEMBL3640406 |
| SCHEMBL29380365 |
| DTXSID001341582 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7835 | 78.35% |
| Caco-2 | - | 0.8692 | 86.92% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4601 | 46.01% |
| OATP2B1 inhibitior | + | 0.5921 | 59.21% |
| OATP1B1 inhibitior | + | 0.8829 | 88.29% |
| OATP1B3 inhibitior | + | 0.9263 | 92.63% |
| MATE1 inhibitior | - | 0.5000 | 50.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7754 | 77.54% |
| P-glycoprotein inhibitior | - | 0.7559 | 75.59% |
| P-glycoprotein substrate | - | 0.7606 | 76.06% |
| CYP3A4 substrate | + | 0.5954 | 59.54% |
| CYP2C9 substrate | - | 0.6131 | 61.31% |
| CYP2D6 substrate | - | 0.8638 | 86.38% |
| CYP3A4 inhibition | - | 0.9022 | 90.22% |
| CYP2C9 inhibition | - | 0.7595 | 75.95% |
| CYP2C19 inhibition | - | 0.8240 | 82.40% |
| CYP2D6 inhibition | - | 0.8914 | 89.14% |
| CYP1A2 inhibition | - | 0.6051 | 60.51% |
| CYP2C8 inhibition | + | 0.9487 | 94.87% |
| CYP inhibitory promiscuity | - | 0.6880 | 68.80% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | + | 0.5262 | 52.62% |
| Carcinogenicity (trinary) | Non-required | 0.6629 | 66.29% |
| Eye corrosion | - | 0.9343 | 93.43% |
| Eye irritation | + | 0.6165 | 61.65% |
| Skin irritation | - | 0.7514 | 75.14% |
| Skin corrosion | - | 0.8165 | 81.65% |
| Ames mutagenesis | - | 0.5128 | 51.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8071 | 80.71% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8458 | 84.58% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7935 | 79.35% |
| Acute Oral Toxicity (c) | III | 0.6211 | 62.11% |
| Estrogen receptor binding | + | 0.6899 | 68.99% |
| Androgen receptor binding | + | 0.8565 | 85.65% |
| Thyroid receptor binding | - | 0.6681 | 66.81% |
| Glucocorticoid receptor binding | + | 0.6833 | 68.33% |
| Aromatase binding | - | 0.5174 | 51.74% |
| PPAR gamma | + | 0.6396 | 63.96% |
| Honey bee toxicity | - | 0.8174 | 81.74% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5450 | 54.50% |
| Fish aquatic toxicity | + | 0.9823 | 98.23% |
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 |
|---|---|---|---|---|
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 97.28% | 96.12% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.55% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.51% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 95.02% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.96% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.32% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.55% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.36% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.28% | 99.15% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 90.84% | 98.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.82% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.83% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.05% | 94.45% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 85.18% | 95.53% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.17% | 99.23% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.00% | 86.92% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.05% | 90.71% |
| CHEMBL2424 | Q04760 | Glyoxalase I | 81.28% | 91.67% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.95% | 94.42% |
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 | 21676162 |
| LOTUS | LTS0047288 |
| wikiData | Q105198786 |