1-(5-Acetyl-2,4-dihydroxyphenyl)-3-methylbutan-1-one
| Internal ID | dd213c5b-4c99-4290-96b3-f8b462eb9ba0 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 1-(5-acetyl-2,4-dihydroxyphenyl)-3-methylbutan-1-one |
| SMILES (Canonical) | CC(C)CC(=O)C1=C(C=C(C(=C1)C(=O)C)O)O |
| SMILES (Isomeric) | CC(C)CC(=O)C1=C(C=C(C(=C1)C(=O)C)O)O |
| InChI | InChI=1S/C13H16O4/c1-7(2)4-11(15)10-5-9(8(3)14)12(16)6-13(10)17/h5-7,16-17H,4H2,1-3H3 |
| InChI Key | GIYLHBKMMNKKQT-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H16O4 |
| Molecular Weight | 236.26 g/mol |
| Exact Mass | 236.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.53 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9293 | 92.93% |
| Caco-2 | + | 0.6754 | 67.54% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8692 | 86.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9119 | 91.19% |
| OATP1B3 inhibitior | + | 0.9431 | 94.31% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9540 | 95.40% |
| P-glycoprotein inhibitior | - | 0.9406 | 94.06% |
| P-glycoprotein substrate | - | 0.8058 | 80.58% |
| CYP3A4 substrate | - | 0.7064 | 70.64% |
| CYP2C9 substrate | - | 0.6027 | 60.27% |
| CYP2D6 substrate | - | 0.8143 | 81.43% |
| CYP3A4 inhibition | + | 0.6426 | 64.26% |
| CYP2C9 inhibition | - | 0.5670 | 56.70% |
| CYP2C19 inhibition | - | 0.5275 | 52.75% |
| CYP2D6 inhibition | - | 0.6122 | 61.22% |
| CYP1A2 inhibition | + | 0.7140 | 71.40% |
| CYP2C8 inhibition | - | 0.9791 | 97.91% |
| CYP inhibitory promiscuity | - | 0.7521 | 75.21% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7120 | 71.20% |
| Carcinogenicity (trinary) | Non-required | 0.7663 | 76.63% |
| Eye corrosion | - | 0.9001 | 90.01% |
| Eye irritation | + | 0.9363 | 93.63% |
| Skin irritation | - | 0.7334 | 73.34% |
| Skin corrosion | - | 0.7485 | 74.85% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8001 | 80.01% |
| Micronuclear | - | 0.6599 | 65.99% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | + | 0.5708 | 57.08% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.4927 | 49.27% |
| Acute Oral Toxicity (c) | III | 0.6362 | 63.62% |
| Estrogen receptor binding | - | 0.5939 | 59.39% |
| Androgen receptor binding | - | 0.7459 | 74.59% |
| Thyroid receptor binding | - | 0.6213 | 62.13% |
| Glucocorticoid receptor binding | + | 0.7137 | 71.37% |
| Aromatase binding | - | 0.6863 | 68.63% |
| PPAR gamma | - | 0.7476 | 74.76% |
| Honey bee toxicity | - | 0.9273 | 92.73% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8800 | 88.00% |
| Fish aquatic toxicity | + | 0.9653 | 96.53% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.79% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.19% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.15% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.44% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.70% | 97.21% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.98% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.80% | 90.71% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.63% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.47% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.36% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 90903158 |
| LOTUS | LTS0006553 |
| wikiData | Q105009271 |