Quercetin-7-olate
| Internal ID | 846f8df3-a411-4739-8a15-b6ceec229736 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavones |
| IUPAC Name | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-olate |
| SMILES (Canonical) | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)[O-])O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)[O-])O)O |
| InChI | InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H/p-1 |
| InChI Key | REFJWTPEDVJJIY-UHFFFAOYSA-M |
| Popularity | 25 references in papers |
| Molecular Formula | C15H9O7- |
| Molecular Weight | 301.23 g/mol |
| Exact Mass | 301.03482762 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.36 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| quercetin anion |
| CHEBI:57694 |
| 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-4-chromen-7-olate |
| 3,5,7,3',4'-pentahydroflavone |
| A803764 |
| Q27124865 |
| 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-1-benzopyran-3-olate |
| 3,5-Dihydroxy-2-(3,4-dihydroxyphenyl)-4-oxo-4H-1-benzopyran-7-ol anion |
| 3,7-Dihydroxy-2-(3,4-dihydroxyphenyl)-4-oxo-4H-1-benzopyran-5-ol anion |
| 4-(3,5,7-Trihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenol anion |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7618 | 76.18% |
| Caco-2 | - | 0.6417 | 64.17% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4686 | 46.86% |
| OATP2B1 inhibitior | + | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9127 | 91.27% |
| OATP1B3 inhibitior | + | 0.9316 | 93.16% |
| MATE1 inhibitior | - | 0.5200 | 52.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7052 | 70.52% |
| P-glycoprotein inhibitior | - | 0.9191 | 91.91% |
| P-glycoprotein substrate | - | 0.9032 | 90.32% |
| CYP3A4 substrate | + | 0.5314 | 53.14% |
| CYP2C9 substrate | - | 0.6330 | 63.30% |
| CYP2D6 substrate | - | 0.8657 | 86.57% |
| CYP3A4 inhibition | + | 0.6432 | 64.32% |
| CYP2C9 inhibition | - | 0.6339 | 63.39% |
| CYP2C19 inhibition | - | 0.8892 | 88.92% |
| CYP2D6 inhibition | - | 0.9159 | 91.59% |
| CYP1A2 inhibition | + | 0.8760 | 87.60% |
| CYP2C8 inhibition | + | 0.9324 | 93.24% |
| CYP inhibitory promiscuity | - | 0.5084 | 50.84% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6676 | 66.76% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | + | 0.9505 | 95.05% |
| Skin irritation | + | 0.5380 | 53.80% |
| Skin corrosion | - | 0.9368 | 93.68% |
| Ames mutagenesis | + | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8410 | 84.10% |
| Micronuclear | + | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | - | 0.7725 | 77.25% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6823 | 68.23% |
| Acute Oral Toxicity (c) | II | 0.6824 | 68.24% |
| Estrogen receptor binding | + | 0.8301 | 83.01% |
| Androgen receptor binding | + | 0.8785 | 87.85% |
| Thyroid receptor binding | + | 0.5543 | 55.43% |
| Glucocorticoid receptor binding | + | 0.8851 | 88.51% |
| Aromatase binding | + | 0.8070 | 80.70% |
| PPAR gamma | + | 0.9001 | 90.01% |
| Honey bee toxicity | - | 0.8553 | 85.53% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9121 | 91.21% |
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 | 98.34% | 91.11% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 94.97% | 96.12% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.09% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.78% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.41% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.00% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.72% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.65% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 88.73% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.30% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.63% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.63% | 94.73% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 81.61% | 80.78% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 80.37% | 91.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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