1-(4,5-Dihydroxy-2-methoxyphenyl)ethanone
| Internal ID | a3ea19ec-0790-44b4-ad83-a3decf4f513c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 1-(4,5-dihydroxy-2-methoxyphenyl)ethanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H10O4/c1-5(10)6-3-7(11)8(12)4-9(6)13-2/h3-4,11-12H,1-2H3 |
| InChI Key | VZSJOOOVYLSXSX-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C9H10O4 |
| Molecular Weight | 182.17 g/mol |
| Exact Mass | 182.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.31 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9684 | 96.84% |
| Caco-2 | - | 0.5715 | 57.15% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8768 | 87.68% |
| OATP2B1 inhibitior | - | 0.8642 | 86.42% |
| OATP1B1 inhibitior | + | 0.9534 | 95.34% |
| OATP1B3 inhibitior | + | 0.9827 | 98.27% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9617 | 96.17% |
| P-glycoprotein inhibitior | - | 0.9426 | 94.26% |
| P-glycoprotein substrate | - | 0.9527 | 95.27% |
| CYP3A4 substrate | - | 0.6681 | 66.81% |
| CYP2C9 substrate | - | 0.7919 | 79.19% |
| CYP2D6 substrate | - | 0.7705 | 77.05% |
| CYP3A4 inhibition | - | 0.8969 | 89.69% |
| CYP2C9 inhibition | - | 0.9588 | 95.88% |
| CYP2C19 inhibition | - | 0.8041 | 80.41% |
| CYP2D6 inhibition | - | 0.9276 | 92.76% |
| CYP1A2 inhibition | - | 0.6113 | 61.13% |
| CYP2C8 inhibition | - | 0.8784 | 87.84% |
| CYP inhibitory promiscuity | - | 0.8629 | 86.29% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.7694 | 76.94% |
| Carcinogenicity (trinary) | Non-required | 0.6198 | 61.98% |
| Eye corrosion | + | 0.5797 | 57.97% |
| Eye irritation | + | 0.9944 | 99.44% |
| Skin irritation | + | 0.7066 | 70.66% |
| Skin corrosion | - | 0.7773 | 77.73% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6951 | 69.51% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.5777 | 57.77% |
| Respiratory toxicity | - | 0.9556 | 95.56% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.6082 | 60.82% |
| Acute Oral Toxicity (c) | III | 0.7149 | 71.49% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.8253 | 82.53% |
| Thyroid receptor binding | - | 0.7660 | 76.60% |
| Glucocorticoid receptor binding | - | 0.5543 | 55.43% |
| Aromatase binding | - | 0.6981 | 69.81% |
| PPAR gamma | - | 0.8698 | 86.98% |
| Honey bee toxicity | - | 0.9006 | 90.06% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.8004 | 80.04% |
| Fish aquatic toxicity | + | 0.8631 | 86.31% |
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 | 96.27% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.80% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.34% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.53% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.65% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.08% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.64% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.61% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.31% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.83% | 90.00% |
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 | 129704676 |
| LOTUS | LTS0017004 |
| wikiData | Q105299954 |