1-(4,6-Dihydroxy-2-methoxy-3-methylphenyl)ethanone
| Internal ID | fca60c20-f9d1-4af1-9624-342b134c8360 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 1-(4,6-dihydroxy-2-methoxy-3-methylphenyl)ethanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H12O4/c1-5-7(12)4-8(13)9(6(2)11)10(5)14-3/h4,12-13H,1-3H3 |
| InChI Key | JGEPRYZMIMUBHD-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C10H12O4 |
| Molecular Weight | 196.20 g/mol |
| Exact Mass | 196.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.62 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9707 | 97.07% |
| Caco-2 | - | 0.5164 | 51.64% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8610 | 86.10% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.9246 | 92.46% |
| OATP1B3 inhibitior | + | 0.9441 | 94.41% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9728 | 97.28% |
| P-glycoprotein inhibitior | - | 0.9318 | 93.18% |
| P-glycoprotein substrate | - | 0.9713 | 97.13% |
| CYP3A4 substrate | - | 0.6196 | 61.96% |
| CYP2C9 substrate | - | 0.8016 | 80.16% |
| CYP2D6 substrate | - | 0.8116 | 81.16% |
| CYP3A4 inhibition | - | 0.6070 | 60.70% |
| CYP2C9 inhibition | - | 0.8708 | 87.08% |
| CYP2C19 inhibition | - | 0.5700 | 57.00% |
| CYP2D6 inhibition | - | 0.9035 | 90.35% |
| CYP1A2 inhibition | + | 0.5170 | 51.70% |
| CYP2C8 inhibition | - | 0.8683 | 86.83% |
| CYP inhibitory promiscuity | - | 0.5974 | 59.74% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7356 | 73.56% |
| Carcinogenicity (trinary) | Non-required | 0.7630 | 76.30% |
| Eye corrosion | + | 0.4500 | 45.00% |
| Eye irritation | + | 0.9747 | 97.47% |
| Skin irritation | - | 0.5140 | 51.40% |
| Skin corrosion | - | 0.9152 | 91.52% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6695 | 66.95% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.7503 | 75.03% |
| Respiratory toxicity | - | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6283 | 62.83% |
| Acute Oral Toxicity (c) | III | 0.6450 | 64.50% |
| Estrogen receptor binding | - | 0.5930 | 59.30% |
| Androgen receptor binding | - | 0.7196 | 71.96% |
| Thyroid receptor binding | - | 0.7161 | 71.61% |
| Glucocorticoid receptor binding | - | 0.7476 | 74.76% |
| Aromatase binding | - | 0.7514 | 75.14% |
| PPAR gamma | - | 0.7292 | 72.92% |
| Honey bee toxicity | - | 0.9599 | 95.99% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6955 | 69.55% |
| Fish aquatic toxicity | + | 0.8633 | 86.33% |
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 | 93.61% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.15% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.30% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.02% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.03% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.59% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.50% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.59% | 90.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.57% | 93.65% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.36% | 98.75% |
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 | 85828213 |
| LOTUS | LTS0004250 |
| wikiData | Q105127304 |