1-(3-Ethyl-2,4-dihydroxy-6-methoxyphenyl)butan-1-one
| Internal ID | 9528d727-4857-4442-adfd-1055acffe28d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 1-(3-ethyl-2,4-dihydroxy-6-methoxyphenyl)butan-1-one |
| SMILES (Canonical) | CCCC(=O)C1=C(C=C(C(=C1O)CC)O)OC |
| SMILES (Isomeric) | CCCC(=O)C1=C(C=C(C(=C1O)CC)O)OC |
| InChI | InChI=1S/C13H18O4/c1-4-6-9(14)12-11(17-3)7-10(15)8(5-2)13(12)16/h7,15-16H,4-6H2,1-3H3 |
| InChI Key | GRQAKVFPDMDUIF-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H18O4 |
| Molecular Weight | 238.28 g/mol |
| Exact Mass | 238.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.65 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| 1-(3-ethyl-2,4-dihydroxy-6-methoxyphenyl)butan-1-one |
| 159686-24-5 |
| CHEBI:182859 |
| DTXSID901347151 |
| AKOS040735669 |
| BS-1513 |
| 1-(3-Ethyl-2,4-dihydroxy-6-methoxyphenyl)-1-butano |
| 2-ethyl-5 -methoxy-4-( 1-oxobutyl)-1 ,3-benzenediol |
| 3-Ethyl-2,4-dihydroxy-6-methoxybutyrophenone; Deoxy-phomalone |
| 1-(3-Ethyl-2,4-dihydroxy-6-methoxyphenyl)-1-butanone, >=95% (LC/MS-UV) |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9584 | 95.84% |
| Caco-2 | + | 0.9435 | 94.35% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8788 | 87.88% |
| OATP2B1 inhibitior | - | 0.8491 | 84.91% |
| OATP1B1 inhibitior | + | 0.8277 | 82.77% |
| OATP1B3 inhibitior | + | 0.9427 | 94.27% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8146 | 81.46% |
| P-glycoprotein inhibitior | - | 0.8787 | 87.87% |
| P-glycoprotein substrate | - | 0.8004 | 80.04% |
| CYP3A4 substrate | - | 0.5930 | 59.30% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7801 | 78.01% |
| CYP3A4 inhibition | - | 0.5940 | 59.40% |
| CYP2C9 inhibition | - | 0.6023 | 60.23% |
| CYP2C19 inhibition | + | 0.6284 | 62.84% |
| CYP2D6 inhibition | - | 0.7358 | 73.58% |
| CYP1A2 inhibition | + | 0.7665 | 76.65% |
| CYP2C8 inhibition | + | 0.4571 | 45.71% |
| CYP inhibitory promiscuity | - | 0.5545 | 55.45% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8034 | 80.34% |
| Carcinogenicity (trinary) | Non-required | 0.7103 | 71.03% |
| Eye corrosion | - | 0.9387 | 93.87% |
| Eye irritation | + | 0.9418 | 94.18% |
| Skin irritation | - | 0.7656 | 76.56% |
| Skin corrosion | - | 0.8688 | 86.88% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4852 | 48.52% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.6849 | 68.49% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7991 | 79.91% |
| Acute Oral Toxicity (c) | III | 0.6184 | 61.84% |
| Estrogen receptor binding | + | 0.8606 | 86.06% |
| Androgen receptor binding | - | 0.6367 | 63.67% |
| Thyroid receptor binding | - | 0.5728 | 57.28% |
| Glucocorticoid receptor binding | + | 0.6399 | 63.99% |
| Aromatase binding | - | 0.8340 | 83.40% |
| PPAR gamma | - | 0.5181 | 51.81% |
| Honey bee toxicity | - | 0.9593 | 95.93% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6404 | 64.04% |
| Fish aquatic toxicity | + | 0.8741 | 87.41% |
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 | 95.72% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.09% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.53% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.02% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.39% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.74% | 86.33% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.37% | 90.20% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.75% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.16% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.45% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.01% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.91% | 92.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.21% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 26470515 |
| LOTUS | LTS0095382 |
| wikiData | Q77562070 |