Quercitrin-7-olate
| Internal ID | e1abe215-69ff-4585-9a0e-2b018ebc444d |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | 4-[5,7-dihydroxy-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-2-yl]-2-hydroxyphenolate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)[O-])O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)[O-])O)O)O)O |
| InChI | InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/p-1/t7-,15-,17+,18+,21-/m0/s1 |
| InChI Key | OXGUCUVFOIWWQJ-HQBVPOQASA-M |
| Popularity | 8 references in papers |
| Molecular Formula | C21H19O11- |
| Molecular Weight | 447.40 g/mol |
| Exact Mass | 447.09273642 g/mol |
| Topological Polar Surface Area (TPSA) | 189.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | -0.14 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 3 |
| quercitrin-7-olate anion |
| quercitrin-7-olate(1-) |
| CHEBI:58192 |
| Q27125495 |
| 3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-olate |
| 3-[(alpha-L-rhamnopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-olate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6245 | 62.45% |
| Caco-2 | - | 0.7858 | 78.58% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6284 | 62.84% |
| OATP2B1 inhibitior | + | 0.5902 | 59.02% |
| OATP1B1 inhibitior | + | 0.9103 | 91.03% |
| OATP1B3 inhibitior | + | 0.8923 | 89.23% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6264 | 62.64% |
| P-glycoprotein inhibitior | - | 0.5351 | 53.51% |
| P-glycoprotein substrate | - | 0.6039 | 60.39% |
| CYP3A4 substrate | + | 0.6274 | 62.74% |
| CYP2C9 substrate | - | 0.6673 | 66.73% |
| CYP2D6 substrate | - | 0.8623 | 86.23% |
| CYP3A4 inhibition | - | 0.7701 | 77.01% |
| CYP2C9 inhibition | - | 0.8640 | 86.40% |
| CYP2C19 inhibition | - | 0.8211 | 82.11% |
| CYP2D6 inhibition | - | 0.9446 | 94.46% |
| CYP1A2 inhibition | - | 0.5462 | 54.62% |
| CYP2C8 inhibition | + | 0.8716 | 87.16% |
| CYP inhibitory promiscuity | - | 0.6467 | 64.67% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6047 | 60.47% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.7424 | 74.24% |
| Skin irritation | - | 0.6416 | 64.16% |
| Skin corrosion | - | 0.9336 | 93.36% |
| Ames mutagenesis | - | 0.5437 | 54.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6352 | 63.52% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8919 | 89.19% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.8287 | 82.87% |
| Acute Oral Toxicity (c) | III | 0.5283 | 52.83% |
| Estrogen receptor binding | + | 0.6589 | 65.89% |
| Androgen receptor binding | + | 0.7443 | 74.43% |
| Thyroid receptor binding | + | 0.5667 | 56.67% |
| Glucocorticoid receptor binding | + | 0.7217 | 72.17% |
| Aromatase binding | - | 0.5140 | 51.40% |
| PPAR gamma | + | 0.6941 | 69.41% |
| Honey bee toxicity | - | 0.8010 | 80.10% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5250 | 52.50% |
| Fish aquatic toxicity | + | 0.9455 | 94.55% |
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 | 98.44% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.72% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.71% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.61% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.69% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.45% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.75% | 95.56% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 90.57% | 95.64% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.45% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.71% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.01% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.38% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.09% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 84.89% | 90.71% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.34% | 94.80% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.74% | 90.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.83% | 93.65% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 80.58% | 91.38% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.50% | 97.36% |
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compound!
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