1-(2-Hydroxy-6-methoxy-phenyl)-butan-1-one
| Internal ID | 9875f48c-0157-4aa8-a1d9-cf31d439e919 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 1-(2-hydroxy-6-methoxyphenyl)butan-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H14O3/c1-3-5-8(12)11-9(13)6-4-7-10(11)14-2/h4,6-7,13H,3,5H2,1-2H3 |
| InChI Key | TXXLJMJEOFIJKL-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C11H14O3 |
| Molecular Weight | 194.23 g/mol |
| Exact Mass | 194.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.38 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| 1-(2-hydroxy-6-methoxy-phenyl)-butan-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | + | 0.9610 | 96.10% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.9228 | 92.28% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.9553 | 95.53% |
| OATP1B3 inhibitior | + | 0.9788 | 97.88% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8607 | 86.07% |
| P-glycoprotein inhibitior | - | 0.9650 | 96.50% |
| P-glycoprotein substrate | - | 0.8098 | 80.98% |
| CYP3A4 substrate | - | 0.5799 | 57.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7801 | 78.01% |
| CYP3A4 inhibition | - | 0.9024 | 90.24% |
| CYP2C9 inhibition | - | 0.8045 | 80.45% |
| CYP2C19 inhibition | + | 0.7055 | 70.55% |
| CYP2D6 inhibition | - | 0.8024 | 80.24% |
| CYP1A2 inhibition | + | 0.7890 | 78.90% |
| CYP2C8 inhibition | - | 0.5582 | 55.82% |
| CYP inhibitory promiscuity | - | 0.6748 | 67.48% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7154 | 71.54% |
| Carcinogenicity (trinary) | Non-required | 0.6174 | 61.74% |
| Eye corrosion | - | 0.7044 | 70.44% |
| Eye irritation | + | 0.9720 | 97.20% |
| Skin irritation | - | 0.6025 | 60.25% |
| Skin corrosion | - | 0.8765 | 87.65% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6238 | 62.38% |
| Micronuclear | - | 0.8467 | 84.67% |
| Hepatotoxicity | - | 0.5176 | 51.76% |
| skin sensitisation | - | 0.6257 | 62.57% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5630 | 56.30% |
| Acute Oral Toxicity (c) | III | 0.6774 | 67.74% |
| Estrogen receptor binding | - | 0.6800 | 68.00% |
| Androgen receptor binding | - | 0.7147 | 71.47% |
| Thyroid receptor binding | - | 0.7060 | 70.60% |
| Glucocorticoid receptor binding | - | 0.9105 | 91.05% |
| Aromatase binding | - | 0.8954 | 89.54% |
| PPAR gamma | - | 0.5990 | 59.90% |
| Honey bee toxicity | - | 0.9778 | 97.78% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6855 | 68.55% |
| Fish aquatic toxicity | + | 0.8372 | 83.72% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.59% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.72% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.04% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.67% | 98.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 88.89% | 90.20% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.71% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.89% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.13% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.22% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 59978338 |
| LOTUS | LTS0076861 |
| wikiData | Q75057930 |