myricetin 3-O-alpha-L-glucopyranoside
| Internal ID | 6e370c00-0fba-4a61-a05a-3c5e5c3442db |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | 5,7-dihydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one |
| SMILES (Canonical) | C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O |
| SMILES (Isomeric) | C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O |
| InChI | InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15-,17+,18-,21-/m0/s1 |
| InChI Key | FOHXFLPXBUAOJM-UPPCLWNPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H20O13 |
| Molecular Weight | 480.40 g/mol |
| Exact Mass | 480.09039069 g/mol |
| Topological Polar Surface Area (TPSA) | 227.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -0.83 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 4 |
| CHEBI:75821 |
| Q27145571 |
| 5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl alpha-L-glucopyranoside |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5116 | 51.16% |
| Caco-2 | - | 0.9052 | 90.52% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6068 | 60.68% |
| OATP2B1 inhibitior | + | 0.5920 | 59.20% |
| OATP1B1 inhibitior | + | 0.8567 | 85.67% |
| OATP1B3 inhibitior | + | 0.9265 | 92.65% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.6924 | 69.24% |
| P-glycoprotein inhibitior | - | 0.6229 | 62.29% |
| P-glycoprotein substrate | - | 0.7677 | 76.77% |
| CYP3A4 substrate | + | 0.5937 | 59.37% |
| CYP2C9 substrate | - | 0.6709 | 67.09% |
| CYP2D6 substrate | - | 0.8582 | 85.82% |
| CYP3A4 inhibition | - | 0.9193 | 91.93% |
| CYP2C9 inhibition | - | 0.9296 | 92.96% |
| CYP2C19 inhibition | - | 0.9289 | 92.89% |
| CYP2D6 inhibition | - | 0.9513 | 95.13% |
| CYP1A2 inhibition | - | 0.9084 | 90.84% |
| CYP2C8 inhibition | + | 0.7905 | 79.05% |
| CYP inhibitory promiscuity | - | 0.7728 | 77.28% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7144 | 71.44% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.7450 | 74.50% |
| Skin irritation | - | 0.8036 | 80.36% |
| Skin corrosion | - | 0.9691 | 96.91% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4427 | 44.27% |
| Micronuclear | + | 0.6533 | 65.33% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.9122 | 91.22% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.8107 | 81.07% |
| Acute Oral Toxicity (c) | III | 0.4045 | 40.45% |
| Estrogen receptor binding | + | 0.7926 | 79.26% |
| Androgen receptor binding | + | 0.7137 | 71.37% |
| Thyroid receptor binding | - | 0.5205 | 52.05% |
| Glucocorticoid receptor binding | + | 0.6951 | 69.51% |
| Aromatase binding | + | 0.5552 | 55.52% |
| PPAR gamma | + | 0.6713 | 67.13% |
| Honey bee toxicity | - | 0.7933 | 79.33% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6350 | 63.50% |
| Fish aquatic toxicity | + | 0.8218 | 82.18% |
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 | 99.73% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.54% | 89.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 96.15% | 95.64% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.25% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.15% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.26% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.98% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 90.79% | 90.71% |
| CHEMBL2424 | Q04760 | Glyoxalase I | 88.16% | 91.67% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.09% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.04% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.22% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.21% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.09% | 97.09% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 81.48% | 80.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.41% | 94.45% |
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compound!
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