4',5-Dihydroxy-3'-methoxyflavon-7-olate(1-)
| Internal ID | a86d89a7-2a33-4fce-97c8-3510523d8816 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 3-O-methylated flavonoids |
| IUPAC Name | 4-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenolate |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)[O-] |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)[O-] |
| InChI | InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3/p-1 |
| InChI Key | SCZVLDHREVKTSH-UHFFFAOYSA-M |
| Popularity | 3 references in papers |
| Molecular Formula | C16H11O6- |
| Molecular Weight | 299.25 g/mol |
| Exact Mass | 299.05556307 g/mol |
| Topological Polar Surface Area (TPSA) | 99.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 1.95 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| CHEBI:57799 |
| 4',5-dihydroxy-3'-methoxyflavon-7-olate anion |
| Q27124955 |
| 4-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenolate |
| 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-olate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8491 | 84.91% |
| Caco-2 | + | 0.7795 | 77.95% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5269 | 52.69% |
| OATP2B1 inhibitior | - | 0.5487 | 54.87% |
| OATP1B1 inhibitior | + | 0.9034 | 90.34% |
| OATP1B3 inhibitior | + | 0.9190 | 91.90% |
| MATE1 inhibitior | - | 0.5800 | 58.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7253 | 72.53% |
| P-glycoprotein inhibitior | - | 0.7006 | 70.06% |
| P-glycoprotein substrate | - | 0.7855 | 78.55% |
| CYP3A4 substrate | + | 0.5451 | 54.51% |
| CYP2C9 substrate | - | 0.6196 | 61.96% |
| CYP2D6 substrate | - | 0.8487 | 84.87% |
| CYP3A4 inhibition | + | 0.6535 | 65.35% |
| CYP2C9 inhibition | + | 0.6693 | 66.93% |
| CYP2C19 inhibition | + | 0.8191 | 81.91% |
| CYP2D6 inhibition | - | 0.7113 | 71.13% |
| CYP1A2 inhibition | + | 0.8869 | 88.69% |
| CYP2C8 inhibition | + | 0.8573 | 85.73% |
| CYP inhibitory promiscuity | + | 0.7955 | 79.55% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6103 | 61.03% |
| Eye corrosion | - | 0.9765 | 97.65% |
| Eye irritation | + | 0.9140 | 91.40% |
| Skin irritation | - | 0.6097 | 60.97% |
| Skin corrosion | - | 0.9299 | 92.99% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7959 | 79.59% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.9233 | 92.33% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7297 | 72.97% |
| Acute Oral Toxicity (c) | III | 0.7217 | 72.17% |
| Estrogen receptor binding | + | 0.9070 | 90.70% |
| Androgen receptor binding | + | 0.8448 | 84.48% |
| Thyroid receptor binding | + | 0.5354 | 53.54% |
| Glucocorticoid receptor binding | + | 0.9246 | 92.46% |
| Aromatase binding | + | 0.8554 | 85.54% |
| PPAR gamma | + | 0.8262 | 82.62% |
| Honey bee toxicity | - | 0.7992 | 79.92% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.5849 | 58.49% |
| Fish aquatic toxicity | + | 0.8328 | 83.28% |
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 | 96.76% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.06% | 94.00% |
| CHEMBL3194 | P02766 | Transthyretin | 94.55% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.82% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.58% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.59% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.55% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.90% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.49% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.57% | 90.71% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.21% | 86.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.27% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.41% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.99% | 94.45% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 80.02% | 98.11% |
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