1-(2'-Hydroxy-4'-methoxy-5'-hydroxymethylphenyl)-E-4-hexen1-one
| Internal ID | 584afbcb-0514-4af7-87db-c297108a8cbe |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | (E)-1-[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]hex-4-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H18O4/c1-3-4-5-6-12(16)11-7-10(9-15)14(18-2)8-13(11)17/h3-4,7-8,15,17H,5-6,9H2,1-2H3/b4-3+ |
| InChI Key | ZIDISXJXSVFYAG-ONEGZZNKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H18O4 |
| Molecular Weight | 250.29 g/mol |
| Exact Mass | 250.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.43 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| 1-(2'-Hydroxy-4'-methoxy-5'-hydroxymethylphenyl)-E-4-hexen1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9834 | 98.34% |
| Caco-2 | + | 0.8147 | 81.47% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.9165 | 91.65% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.7616 | 76.16% |
| OATP1B3 inhibitior | + | 0.9572 | 95.72% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7287 | 72.87% |
| BSEP inhibitior | - | 0.6673 | 66.73% |
| P-glycoprotein inhibitior | - | 0.9433 | 94.33% |
| P-glycoprotein substrate | - | 0.8645 | 86.45% |
| CYP3A4 substrate | - | 0.5376 | 53.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8217 | 82.17% |
| CYP3A4 inhibition | - | 0.5126 | 51.26% |
| CYP2C9 inhibition | - | 0.7585 | 75.85% |
| CYP2C19 inhibition | + | 0.6052 | 60.52% |
| CYP2D6 inhibition | - | 0.8310 | 83.10% |
| CYP1A2 inhibition | + | 0.7695 | 76.95% |
| CYP2C8 inhibition | - | 0.7373 | 73.73% |
| CYP inhibitory promiscuity | - | 0.5483 | 54.83% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7771 | 77.71% |
| Carcinogenicity (trinary) | Non-required | 0.7910 | 79.10% |
| Eye corrosion | - | 0.9765 | 97.65% |
| Eye irritation | + | 0.7896 | 78.96% |
| Skin irritation | - | 0.6861 | 68.61% |
| Skin corrosion | - | 0.9610 | 96.10% |
| Ames mutagenesis | + | 0.5522 | 55.22% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.6037 | 60.37% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.5988 | 59.88% |
| Acute Oral Toxicity (c) | III | 0.6794 | 67.94% |
| Estrogen receptor binding | + | 0.7401 | 74.01% |
| Androgen receptor binding | - | 0.8783 | 87.83% |
| Thyroid receptor binding | + | 0.5507 | 55.07% |
| Glucocorticoid receptor binding | + | 0.8222 | 82.22% |
| Aromatase binding | + | 0.6578 | 65.78% |
| PPAR gamma | + | 0.6312 | 63.12% |
| Honey bee toxicity | - | 0.8657 | 86.57% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.8427 | 84.27% |
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 | 96.33% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.28% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.73% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.83% | 95.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.43% | 90.20% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.08% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.58% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.22% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.03% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.56% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 11507074 |
| LOTUS | LTS0084282 |
| wikiData | Q105376262 |