1-(2,4-Dihydroxy-3-methylphenyl)hex-4-en-1-one
| Internal ID | 5cb6dbdc-f883-4714-8f8e-f9438105a38f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 1-(2,4-dihydroxy-3-methylphenyl)hex-4-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H16O3/c1-3-4-5-6-12(15)10-7-8-11(14)9(2)13(10)16/h3-4,7-8,14,16H,5-6H2,1-2H3 |
| InChI Key | QIOAHIHDYLMQLI-UHFFFAOYSA-N |
| Popularity | 2 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 | 3.10 |
| Atomic LogP (AlogP) | 2.95 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9859 | 98.59% |
| Caco-2 | + | 0.9278 | 92.78% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8640 | 86.40% |
| OATP2B1 inhibitior | - | 0.7172 | 71.72% |
| OATP1B1 inhibitior | + | 0.8053 | 80.53% |
| OATP1B3 inhibitior | + | 0.9760 | 97.60% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8088 | 80.88% |
| BSEP inhibitior | - | 0.7559 | 75.59% |
| P-glycoprotein inhibitior | - | 0.9771 | 97.71% |
| P-glycoprotein substrate | - | 0.9339 | 93.39% |
| CYP3A4 substrate | - | 0.6187 | 61.87% |
| CYP2C9 substrate | - | 0.7984 | 79.84% |
| CYP2D6 substrate | - | 0.8310 | 83.10% |
| CYP3A4 inhibition | + | 0.7481 | 74.81% |
| CYP2C9 inhibition | + | 0.5532 | 55.32% |
| CYP2C19 inhibition | + | 0.6760 | 67.60% |
| CYP2D6 inhibition | - | 0.7644 | 76.44% |
| CYP1A2 inhibition | + | 0.7421 | 74.21% |
| CYP2C8 inhibition | - | 0.8303 | 83.03% |
| CYP inhibitory promiscuity | + | 0.6632 | 66.32% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7973 | 79.73% |
| Carcinogenicity (trinary) | Non-required | 0.7408 | 74.08% |
| Eye corrosion | - | 0.8924 | 89.24% |
| Eye irritation | + | 0.7596 | 75.96% |
| Skin irritation | + | 0.6113 | 61.13% |
| Skin corrosion | - | 0.6540 | 65.40% |
| Ames mutagenesis | - | 0.6932 | 69.32% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6251 | 62.51% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | + | 0.7660 | 76.60% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6567 | 65.67% |
| Acute Oral Toxicity (c) | III | 0.7471 | 74.71% |
| Estrogen receptor binding | + | 0.6749 | 67.49% |
| Androgen receptor binding | - | 0.6203 | 62.03% |
| Thyroid receptor binding | - | 0.5130 | 51.30% |
| Glucocorticoid receptor binding | + | 0.7605 | 76.05% |
| Aromatase binding | - | 0.5791 | 57.91% |
| PPAR gamma | + | 0.5949 | 59.49% |
| Honey bee toxicity | - | 0.9597 | 95.97% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9353 | 93.53% |
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 | 93.07% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.83% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.18% | 98.95% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.85% | 90.24% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.88% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.75% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.55% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.35% | 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 | 162867796 |
| LOTUS | LTS0100212 |
| wikiData | Q104195860 |