(E)-5-hydroxy-1-(4-hydroxyphenyl)-5-methylhex-1-en-3-one
| Internal ID | b1e81ec7-8bb4-4fb1-8cb7-bb096f60981d |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives |
| IUPAC Name | (E)-5-hydroxy-1-(4-hydroxyphenyl)-5-methylhex-1-en-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H16O3/c1-13(2,16)9-12(15)8-5-10-3-6-11(14)7-4-10/h3-8,14,16H,9H2,1-2H3/b8-5+ |
| InChI Key | NEPGNVTULGXEGX-VMPITWQZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H16O3 |
| Molecular Weight | 220.26 g/mol |
| Exact Mass | 220.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.14 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.8362 | 83.62% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8531 | 85.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9038 | 90.38% |
| OATP1B3 inhibitior | + | 0.9741 | 97.41% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8007 | 80.07% |
| P-glycoprotein inhibitior | - | 0.9782 | 97.82% |
| P-glycoprotein substrate | - | 0.9184 | 91.84% |
| CYP3A4 substrate | - | 0.6184 | 61.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8273 | 82.73% |
| CYP3A4 inhibition | - | 0.6282 | 62.82% |
| CYP2C9 inhibition | - | 0.7558 | 75.58% |
| CYP2C19 inhibition | - | 0.6470 | 64.70% |
| CYP2D6 inhibition | - | 0.8860 | 88.60% |
| CYP1A2 inhibition | - | 0.7389 | 73.89% |
| CYP2C8 inhibition | - | 0.6546 | 65.46% |
| CYP inhibitory promiscuity | - | 0.8490 | 84.90% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6505 | 65.05% |
| Carcinogenicity (trinary) | Non-required | 0.6028 | 60.28% |
| Eye corrosion | - | 0.8788 | 87.88% |
| Eye irritation | + | 0.8628 | 86.28% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.6982 | 69.82% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5992 | 59.92% |
| Micronuclear | - | 0.6982 | 69.82% |
| Hepatotoxicity | - | 0.7125 | 71.25% |
| skin sensitisation | + | 0.8927 | 89.27% |
| Respiratory toxicity | - | 0.8444 | 84.44% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.4694 | 46.94% |
| Acute Oral Toxicity (c) | III | 0.8174 | 81.74% |
| Estrogen receptor binding | - | 0.6647 | 66.47% |
| Androgen receptor binding | - | 0.5758 | 57.58% |
| Thyroid receptor binding | - | 0.6037 | 60.37% |
| Glucocorticoid receptor binding | - | 0.7791 | 77.91% |
| Aromatase binding | - | 0.5264 | 52.64% |
| PPAR gamma | - | 0.5254 | 52.54% |
| Honey bee toxicity | - | 0.9601 | 96.01% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9104 | 91.04% |
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 | 92.92% | 91.11% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 90.02% | 90.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.80% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.17% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.31% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.83% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.42% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.62% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.63% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.98% | 96.00% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 82.13% | 92.51% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 81.43% | 97.64% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.66% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11775638 |
| LOTUS | LTS0140095 |
| wikiData | Q105178094 |