5,7-Dihydroxy-6-methoxy-2-(4-methoxyphenoxy)chromen-4-one
| Internal ID | ba74fbb9-6f01-4aec-a795-f3c25537030d |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | 5,7-dihydroxy-6-methoxy-2-(4-methoxyphenoxy)chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H14O7/c1-21-9-3-5-10(6-4-9)23-14-8-11(18)15-13(24-14)7-12(19)17(22-2)16(15)20/h3-8,19-20H,1-2H3 |
| InChI Key | ZFSSSVBLDHAXFV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H14O7 |
| Molecular Weight | 330.29 g/mol |
| Exact Mass | 330.07395278 g/mol |
| Topological Polar Surface Area (TPSA) | 94.50 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.01 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8773 | 87.73% |
| Caco-2 | + | 0.7196 | 71.96% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5566 | 55.66% |
| OATP2B1 inhibitior | + | 0.5564 | 55.64% |
| OATP1B1 inhibitior | + | 0.9069 | 90.69% |
| OATP1B3 inhibitior | + | 0.8716 | 87.16% |
| MATE1 inhibitior | + | 0.5600 | 56.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6724 | 67.24% |
| P-glycoprotein inhibitior | + | 0.6850 | 68.50% |
| P-glycoprotein substrate | - | 0.9342 | 93.42% |
| CYP3A4 substrate | + | 0.5304 | 53.04% |
| CYP2C9 substrate | - | 0.6296 | 62.96% |
| CYP2D6 substrate | - | 0.8329 | 83.29% |
| CYP3A4 inhibition | - | 0.5952 | 59.52% |
| CYP2C9 inhibition | - | 0.8632 | 86.32% |
| CYP2C19 inhibition | - | 0.7549 | 75.49% |
| CYP2D6 inhibition | - | 0.7526 | 75.26% |
| CYP1A2 inhibition | + | 0.7203 | 72.03% |
| CYP2C8 inhibition | - | 0.6620 | 66.20% |
| CYP inhibitory promiscuity | + | 0.5529 | 55.29% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6487 | 64.87% |
| Eye corrosion | - | 0.9714 | 97.14% |
| Eye irritation | + | 0.7722 | 77.22% |
| Skin irritation | - | 0.6369 | 63.69% |
| Skin corrosion | - | 0.9562 | 95.62% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6066 | 60.66% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.7625 | 76.25% |
| skin sensitisation | - | 0.9147 | 91.47% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7083 | 70.83% |
| Acute Oral Toxicity (c) | III | 0.5041 | 50.41% |
| Estrogen receptor binding | + | 0.9305 | 93.05% |
| Androgen receptor binding | + | 0.8637 | 86.37% |
| Thyroid receptor binding | + | 0.6290 | 62.90% |
| Glucocorticoid receptor binding | + | 0.8371 | 83.71% |
| Aromatase binding | + | 0.6816 | 68.16% |
| PPAR gamma | + | 0.7910 | 79.10% |
| Honey bee toxicity | - | 0.9085 | 90.85% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8975 | 89.75% |
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 | 99.18% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.53% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.90% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.29% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.61% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.68% | 85.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.14% | 93.99% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.78% | 90.00% |
| CHEMBL3194 | P02766 | Transthyretin | 87.96% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.50% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.45% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.28% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.25% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.52% | 98.75% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.51% | 94.42% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.51% | 93.65% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.17% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.53% | 98.95% |
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