7-Hydroxy-5-methyl-2-(2-oxobutyl)chromen-4-one
| Internal ID | 0d1d988f-b85f-49b8-9066-5bca9226ff74 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 7-hydroxy-5-methyl-2-(2-oxobutyl)chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H14O4/c1-3-9(15)5-11-7-12(17)14-8(2)4-10(16)6-13(14)18-11/h4,6-7,16H,3,5H2,1-2H3 |
| InChI Key | MIVUPRDUVRZJCA-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C14H14O4 |
| Molecular Weight | 246.26 g/mol |
| Exact Mass | 246.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.33 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 7-hydroxy-5-methyl-2-(2-oxobutyl)-4h-chromen-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9906 | 99.06% |
| Caco-2 | + | 0.8647 | 86.47% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5817 | 58.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9066 | 90.66% |
| OATP1B3 inhibitior | + | 0.9786 | 97.86% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8406 | 84.06% |
| P-glycoprotein inhibitior | - | 0.9208 | 92.08% |
| P-glycoprotein substrate | - | 0.8478 | 84.78% |
| CYP3A4 substrate | - | 0.5552 | 55.52% |
| CYP2C9 substrate | - | 0.5886 | 58.86% |
| CYP2D6 substrate | - | 0.8227 | 82.27% |
| CYP3A4 inhibition | - | 0.6452 | 64.52% |
| CYP2C9 inhibition | - | 0.7209 | 72.09% |
| CYP2C19 inhibition | - | 0.7348 | 73.48% |
| CYP2D6 inhibition | - | 0.9217 | 92.17% |
| CYP1A2 inhibition | + | 0.6272 | 62.72% |
| CYP2C8 inhibition | - | 0.6572 | 65.72% |
| CYP inhibitory promiscuity | - | 0.7903 | 79.03% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9013 | 90.13% |
| Carcinogenicity (trinary) | Non-required | 0.6345 | 63.45% |
| Eye corrosion | - | 0.9794 | 97.94% |
| Eye irritation | + | 0.6236 | 62.36% |
| Skin irritation | - | 0.7088 | 70.88% |
| Skin corrosion | - | 0.9411 | 94.11% |
| Ames mutagenesis | - | 0.5837 | 58.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6701 | 67.01% |
| Micronuclear | + | 0.5359 | 53.59% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8961 | 89.61% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7420 | 74.20% |
| Acute Oral Toxicity (c) | III | 0.6862 | 68.62% |
| Estrogen receptor binding | - | 0.5553 | 55.53% |
| Androgen receptor binding | + | 0.6288 | 62.88% |
| Thyroid receptor binding | - | 0.7510 | 75.10% |
| Glucocorticoid receptor binding | + | 0.6582 | 65.82% |
| Aromatase binding | + | 0.6211 | 62.11% |
| PPAR gamma | + | 0.6405 | 64.05% |
| Honey bee toxicity | - | 0.9479 | 94.79% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9214 | 92.14% |
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 | 96.44% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.97% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.32% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.30% | 89.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 88.84% | 93.65% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.71% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.75% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.07% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.96% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.78% | 90.71% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.02% | 94.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 45359464 |
| LOTUS | LTS0271876 |
| wikiData | Q104171738 |