4H-1-Benzopyran-4-one, 5-acetyl-7-hydroxy-2-methyl-
| Internal ID | db778cf0-4bf1-4473-ac6a-1e952ed12f95 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 5-acetyl-7-hydroxy-2-methylchromen-4-one |
| SMILES (Canonical) | CC1=CC(=O)C2=C(C=C(C=C2O1)O)C(=O)C |
| SMILES (Isomeric) | CC1=CC(=O)C2=C(C=C(C=C2O1)O)C(=O)C |
| InChI | InChI=1S/C12H10O4/c1-6-3-10(15)12-9(7(2)13)4-8(14)5-11(12)16-6/h3-5,14H,1-2H3 |
| InChI Key | WFHGECVQFSCFBB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H10O4 |
| Molecular Weight | 218.20 g/mol |
| Exact Mass | 218.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 2.01 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 5-Acetyl-7-hydroxy-2-methyl-4H-chromen-4-one |
| 4H-1-Benzopyran-4-one, 5-acetyl-7-hydroxy-2-methyl- |
| DTXSID80415693 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9824 | 98.24% |
| Caco-2 | + | 0.5884 | 58.84% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6422 | 64.22% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9240 | 92.40% |
| OATP1B3 inhibitior | + | 0.9913 | 99.13% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9122 | 91.22% |
| P-glycoprotein inhibitior | - | 0.8853 | 88.53% |
| P-glycoprotein substrate | - | 0.8807 | 88.07% |
| CYP3A4 substrate | - | 0.5667 | 56.67% |
| CYP2C9 substrate | - | 0.6121 | 61.21% |
| CYP2D6 substrate | - | 0.8528 | 85.28% |
| CYP3A4 inhibition | + | 0.5801 | 58.01% |
| CYP2C9 inhibition | - | 0.7307 | 73.07% |
| CYP2C19 inhibition | - | 0.8978 | 89.78% |
| CYP2D6 inhibition | - | 0.9341 | 93.41% |
| CYP1A2 inhibition | + | 0.7979 | 79.79% |
| CYP2C8 inhibition | - | 0.7805 | 78.05% |
| CYP inhibitory promiscuity | - | 0.8463 | 84.63% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9213 | 92.13% |
| Carcinogenicity (trinary) | Non-required | 0.6166 | 61.66% |
| Eye corrosion | - | 0.9666 | 96.66% |
| Eye irritation | + | 0.9481 | 94.81% |
| Skin irritation | - | 0.5800 | 58.00% |
| Skin corrosion | - | 0.9732 | 97.32% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7239 | 72.39% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.9412 | 94.12% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.6131 | 61.31% |
| Acute Oral Toxicity (c) | III | 0.8343 | 83.43% |
| Estrogen receptor binding | - | 0.5293 | 52.93% |
| Androgen receptor binding | + | 0.6709 | 67.09% |
| Thyroid receptor binding | - | 0.7103 | 71.03% |
| Glucocorticoid receptor binding | + | 0.6850 | 68.50% |
| Aromatase binding | + | 0.6424 | 64.24% |
| PPAR gamma | - | 0.5931 | 59.31% |
| Honey bee toxicity | - | 0.9402 | 94.02% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | + | 0.8918 | 89.18% |
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 | 95.59% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.15% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.44% | 89.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 88.25% | 93.65% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.52% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.12% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.91% | 94.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.56% | 94.42% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.00% | 99.23% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.95% | 81.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.07% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.62% | 90.71% |
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