1-(2-Hydroxy-6-undecylphenyl)ethanone
| Internal ID | 596a5e8f-8902-4348-848f-217c8fa74e78 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 1-(2-hydroxy-6-undecylphenyl)ethanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H30O2/c1-3-4-5-6-7-8-9-10-11-13-17-14-12-15-18(21)19(17)16(2)20/h12,14-15,21H,3-11,13H2,1-2H3 |
| InChI Key | WADCNVWANPTEDF-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H30O2 |
| Molecular Weight | 290.40 g/mol |
| Exact Mass | 290.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 7.50 |
| Atomic LogP (AlogP) | 5.67 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8707 | 87.07% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8532 | 85.32% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.9632 | 96.32% |
| OATP1B3 inhibitior | + | 0.9575 | 95.75% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.5659 | 56.59% |
| P-glycoprotein inhibitior | - | 0.8196 | 81.96% |
| P-glycoprotein substrate | - | 0.7055 | 70.55% |
| CYP3A4 substrate | - | 0.5410 | 54.10% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.8096 | 80.96% |
| CYP3A4 inhibition | - | 0.7180 | 71.80% |
| CYP2C9 inhibition | - | 0.7578 | 75.78% |
| CYP2C19 inhibition | - | 0.5819 | 58.19% |
| CYP2D6 inhibition | - | 0.7830 | 78.30% |
| CYP1A2 inhibition | + | 0.7849 | 78.49% |
| CYP2C8 inhibition | - | 0.7216 | 72.16% |
| CYP inhibitory promiscuity | - | 0.6246 | 62.46% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6711 | 67.11% |
| Carcinogenicity (trinary) | Non-required | 0.6913 | 69.13% |
| Eye corrosion | - | 0.5585 | 55.85% |
| Eye irritation | + | 0.7451 | 74.51% |
| Skin irritation | + | 0.5698 | 56.98% |
| Skin corrosion | + | 0.5854 | 58.54% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6880 | 68.80% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5667 | 56.67% |
| skin sensitisation | + | 0.7848 | 78.48% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.7433 | 74.33% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.5525 | 55.25% |
| Acute Oral Toxicity (c) | III | 0.7209 | 72.09% |
| Estrogen receptor binding | + | 0.7252 | 72.52% |
| Androgen receptor binding | - | 0.6612 | 66.12% |
| Thyroid receptor binding | + | 0.8022 | 80.22% |
| Glucocorticoid receptor binding | - | 0.5210 | 52.10% |
| Aromatase binding | - | 0.6414 | 64.14% |
| PPAR gamma | + | 0.8895 | 88.95% |
| Honey bee toxicity | - | 0.9924 | 99.24% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.6855 | 68.55% |
| Fish aquatic toxicity | + | 0.9950 | 99.50% |
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 | 97.79% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.94% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.89% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.14% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.70% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.46% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.67% | 99.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.23% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.64% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.37% | 96.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.33% | 93.56% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 81.23% | 96.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 122181665 |
| LOTUS | LTS0072102 |
| wikiData | Q105300140 |