1-(2,4-Dihydroxy-6-undecylphenyl)ethanone
| Internal ID | 95d29336-0633-4cfd-88e8-02fcce48e751 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 1-(2,4-dihydroxy-6-undecylphenyl)ethanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H30O3/c1-3-4-5-6-7-8-9-10-11-12-16-13-17(21)14-18(22)19(16)15(2)20/h13-14,21-22H,3-12H2,1-2H3 |
| InChI Key | GBKPEEONRMUYJY-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C19H30O3 |
| Molecular Weight | 306.40 g/mol |
| Exact Mass | 306.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 5.37 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9896 | 98.96% |
| Caco-2 | + | 0.8140 | 81.40% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.8873 | 88.73% |
| OATP2B1 inhibitior | - | 0.8544 | 85.44% |
| OATP1B1 inhibitior | + | 0.9364 | 93.64% |
| OATP1B3 inhibitior | + | 0.9633 | 96.33% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.6067 | 60.67% |
| P-glycoprotein inhibitior | - | 0.7995 | 79.95% |
| P-glycoprotein substrate | - | 0.8188 | 81.88% |
| CYP3A4 substrate | - | 0.5528 | 55.28% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.8096 | 80.96% |
| CYP3A4 inhibition | + | 0.6270 | 62.70% |
| CYP2C9 inhibition | + | 0.5348 | 53.48% |
| CYP2C19 inhibition | + | 0.5323 | 53.23% |
| CYP2D6 inhibition | - | 0.6586 | 65.86% |
| CYP1A2 inhibition | + | 0.6695 | 66.95% |
| CYP2C8 inhibition | - | 0.5579 | 55.79% |
| CYP inhibitory promiscuity | + | 0.5795 | 57.95% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7634 | 76.34% |
| Carcinogenicity (trinary) | Non-required | 0.7428 | 74.28% |
| Eye corrosion | - | 0.8609 | 86.09% |
| Eye irritation | + | 0.7189 | 71.89% |
| Skin irritation | + | 0.5348 | 53.48% |
| Skin corrosion | - | 0.5658 | 56.58% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7458 | 74.58% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6117 | 61.17% |
| skin sensitisation | + | 0.7545 | 75.45% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.6131 | 61.31% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5294 | 52.94% |
| Acute Oral Toxicity (c) | III | 0.4721 | 47.21% |
| Estrogen receptor binding | + | 0.8151 | 81.51% |
| Androgen receptor binding | + | 0.6275 | 62.75% |
| Thyroid receptor binding | + | 0.6978 | 69.78% |
| Glucocorticoid receptor binding | + | 0.6528 | 65.28% |
| Aromatase binding | + | 0.5281 | 52.81% |
| PPAR gamma | + | 0.8910 | 89.10% |
| Honey bee toxicity | - | 0.9854 | 98.54% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.8348 | 83.48% |
| Fish aquatic toxicity | + | 0.9959 | 99.59% |
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 | 97.29% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.02% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.29% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.73% | 92.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.70% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.39% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.22% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.76% | 86.33% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.59% | 97.29% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 85.15% | 96.12% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.95% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.22% | 89.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.19% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.02% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 122181666 |
| LOTUS | LTS0230189 |
| wikiData | Q105005915 |