1-(2,4-Dihydroxy-5-methylphenyl)-6-hydroxyhex-4-en-1-one
| Internal ID | bc95c013-968d-4571-91fd-701b013e53cf |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 1-(2,4-dihydroxy-5-methylphenyl)-6-hydroxyhex-4-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H16O4/c1-9-7-10(13(17)8-12(9)16)11(15)5-3-2-4-6-14/h2,4,7-8,14,16-17H,3,5-6H2,1H3 |
| InChI Key | WIVWGHWOKIKGKG-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H16O4 |
| Molecular Weight | 236.26 g/mol |
| Exact Mass | 236.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.92 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9606 | 96.06% |
| Caco-2 | + | 0.6578 | 65.78% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.9205 | 92.05% |
| OATP2B1 inhibitior | - | 0.7151 | 71.51% |
| OATP1B1 inhibitior | + | 0.8618 | 86.18% |
| OATP1B3 inhibitior | + | 0.9679 | 96.79% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8088 | 80.88% |
| BSEP inhibitior | - | 0.7899 | 78.99% |
| P-glycoprotein inhibitior | - | 0.9796 | 97.96% |
| P-glycoprotein substrate | - | 0.9424 | 94.24% |
| CYP3A4 substrate | - | 0.6226 | 62.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8400 | 84.00% |
| CYP3A4 inhibition | + | 0.7070 | 70.70% |
| CYP2C9 inhibition | - | 0.5446 | 54.46% |
| CYP2C19 inhibition | - | 0.5101 | 51.01% |
| CYP2D6 inhibition | - | 0.8144 | 81.44% |
| CYP1A2 inhibition | + | 0.7249 | 72.49% |
| CYP2C8 inhibition | - | 0.8847 | 88.47% |
| CYP inhibitory promiscuity | - | 0.5610 | 56.10% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.8550 | 85.50% |
| Carcinogenicity (trinary) | Non-required | 0.8066 | 80.66% |
| Eye corrosion | - | 0.9727 | 97.27% |
| Eye irritation | + | 0.7589 | 75.89% |
| Skin irritation | - | 0.6804 | 68.04% |
| Skin corrosion | - | 0.9658 | 96.58% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6617 | 66.17% |
| Micronuclear | - | 0.8741 | 87.41% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | + | 0.5752 | 57.52% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6961 | 69.61% |
| Acute Oral Toxicity (c) | III | 0.7459 | 74.59% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.8525 | 85.25% |
| Thyroid receptor binding | - | 0.6932 | 69.32% |
| Glucocorticoid receptor binding | + | 0.7686 | 76.86% |
| Aromatase binding | + | 0.5313 | 53.13% |
| PPAR gamma | + | 0.6821 | 68.21% |
| Honey bee toxicity | - | 0.9540 | 95.40% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9272 | 92.72% |
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 | 93.71% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.25% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.66% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.46% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.54% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.14% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.75% | 86.33% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.56% | 90.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.10% | 96.09% |
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 | 162912137 |
| LOTUS | LTS0149490 |
| wikiData | Q104200265 |