1-(2-Hydroxy-4-methoxy-5-methylphenyl)hex-4-en-1-one
| Internal ID | 75793b87-9268-4754-bde6-6c8a98c2e4c6 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 1-(2-hydroxy-4-methoxy-5-methylphenyl)hex-4-en-1-one |
| SMILES (Canonical) | CC=CCCC(=O)C1=C(C=C(C(=C1)C)OC)O |
| SMILES (Isomeric) | CC=CCCC(=O)C1=C(C=C(C(=C1)C)OC)O |
| InChI | InChI=1S/C14H18O3/c1-4-5-6-7-12(15)11-8-10(2)14(17-3)9-13(11)16/h4-5,8-9,16H,6-7H2,1-3H3 |
| InChI Key | ZIGZPFKMYVVARN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H18O3 |
| Molecular Weight | 234.29 g/mol |
| Exact Mass | 234.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.25 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | + | 0.9450 | 94.50% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8971 | 89.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8516 | 85.16% |
| OATP1B3 inhibitior | + | 0.9604 | 96.04% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6341 | 63.41% |
| P-glycoprotein inhibitior | - | 0.9391 | 93.91% |
| P-glycoprotein substrate | - | 0.9131 | 91.31% |
| CYP3A4 substrate | - | 0.5657 | 56.57% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8099 | 80.99% |
| CYP3A4 inhibition | - | 0.7804 | 78.04% |
| CYP2C9 inhibition | - | 0.8921 | 89.21% |
| CYP2C19 inhibition | + | 0.6470 | 64.70% |
| CYP2D6 inhibition | - | 0.8380 | 83.80% |
| CYP1A2 inhibition | + | 0.5146 | 51.46% |
| CYP2C8 inhibition | - | 0.7471 | 74.71% |
| CYP inhibitory promiscuity | - | 0.5388 | 53.88% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7336 | 73.36% |
| Carcinogenicity (trinary) | Non-required | 0.6962 | 69.62% |
| Eye corrosion | - | 0.9224 | 92.24% |
| Eye irritation | + | 0.8221 | 82.21% |
| Skin irritation | - | 0.5466 | 54.66% |
| Skin corrosion | - | 0.9420 | 94.20% |
| Ames mutagenesis | - | 0.5378 | 53.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4590 | 45.90% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.6965 | 69.65% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5890 | 58.90% |
| Acute Oral Toxicity (c) | III | 0.7484 | 74.84% |
| Estrogen receptor binding | + | 0.6294 | 62.94% |
| Androgen receptor binding | - | 0.9282 | 92.82% |
| Thyroid receptor binding | + | 0.5641 | 56.41% |
| Glucocorticoid receptor binding | + | 0.6777 | 67.77% |
| Aromatase binding | + | 0.5819 | 58.19% |
| PPAR gamma | + | 0.5373 | 53.73% |
| Honey bee toxicity | - | 0.9053 | 90.53% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8998 | 89.98% |
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 | 94.83% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.14% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.00% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.22% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.06% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.30% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.02% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.65% | 98.75% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.10% | 97.36% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.39% | 90.20% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.06% | 90.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.34% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.25% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.58% | 91.07% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.38% | 95.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.10% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163070337 |
| LOTUS | LTS0063898 |
| wikiData | Q104202427 |