Myricetin(1-)
| Internal ID | 2c81f867-663a-4725-aa48-d32524bb9627 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavones > Flavonols |
| IUPAC Name | 2,6-dihydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenolate |
| SMILES (Canonical) | C1=C(C=C(C(=C1O)[O-])O)C2=C(C(=O)C3=C(C=C(C=C3O2)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 |
| InChI | InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H/p-1 |
| InChI Key | IKMDFBPHZNJCSN-UHFFFAOYSA-M |
| Popularity | 4 references in papers |
| Molecular Formula | C15H9O8- |
| Molecular Weight | 317.23 g/mol |
| Exact Mass | 317.02974224 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.06 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 1 |
| CHEBI:58395 |
| Q27125756 |
| 2,6-dihydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenolate |
| 5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-olate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8545 | 85.45% |
| Caco-2 | - | 0.7367 | 73.67% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4993 | 49.93% |
| OATP2B1 inhibitior | + | 0.5346 | 53.46% |
| OATP1B1 inhibitior | + | 0.7388 | 73.88% |
| OATP1B3 inhibitior | - | 0.5584 | 55.84% |
| MATE1 inhibitior | - | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8338 | 83.38% |
| P-glycoprotein inhibitior | - | 0.9166 | 91.66% |
| P-glycoprotein substrate | - | 0.7624 | 76.24% |
| CYP3A4 substrate | + | 0.5170 | 51.70% |
| CYP2C9 substrate | - | 0.6091 | 60.91% |
| CYP2D6 substrate | - | 0.8633 | 86.33% |
| CYP3A4 inhibition | + | 0.6685 | 66.85% |
| CYP2C9 inhibition | + | 0.8385 | 83.85% |
| CYP2C19 inhibition | + | 0.5928 | 59.28% |
| CYP2D6 inhibition | - | 0.8937 | 89.37% |
| CYP1A2 inhibition | + | 0.8760 | 87.60% |
| CYP2C8 inhibition | + | 0.8380 | 83.80% |
| CYP inhibitory promiscuity | + | 0.6876 | 68.76% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6872 | 68.72% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | + | 0.9330 | 93.30% |
| Skin irritation | + | 0.5779 | 57.79% |
| Skin corrosion | - | 0.9521 | 95.21% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7812 | 78.12% |
| Micronuclear | + | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8042 | 80.42% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7105 | 71.05% |
| Acute Oral Toxicity (c) | II | 0.5783 | 57.83% |
| Estrogen receptor binding | + | 0.8153 | 81.53% |
| Androgen receptor binding | + | 0.8141 | 81.41% |
| Thyroid receptor binding | + | 0.5322 | 53.22% |
| Glucocorticoid receptor binding | + | 0.8294 | 82.94% |
| Aromatase binding | + | 0.7428 | 74.28% |
| PPAR gamma | + | 0.8779 | 87.79% |
| Honey bee toxicity | - | 0.8713 | 87.13% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8965 | 89.65% |
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 | 98.28% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.83% | 89.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 92.84% | 96.12% |
| CHEMBL3194 | P02766 | Transthyretin | 92.15% | 90.71% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 91.81% | 95.64% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.43% | 98.95% |
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 90.82% | 95.72% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.54% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.64% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.46% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.90% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.93% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.34% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.29% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.30% | 90.71% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 82.42% | 98.11% |
| CHEMBL2424 | Q04760 | Glyoxalase I | 82.07% | 91.67% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.80% | 83.10% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.51% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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