5-Hydroxymethyl-2-hydroxy-4-methoxyphenylethanone
| Internal ID | 01f646c9-b1f9-417a-a05e-6475ce488d72 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 1-[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]ethanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H12O4/c1-6(12)8-3-7(5-11)10(14-2)4-9(8)13/h3-4,11,13H,5H2,1-2H3 |
| InChI Key | CEXBYIGHXBMJGT-UHFFFAOYSA-N |
| Popularity | 2 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 | 0.90 |
| Atomic LogP (AlogP) | 1.10 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9853 | 98.53% |
| Caco-2 | + | 0.6899 | 68.99% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.9157 | 91.57% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.9220 | 92.20% |
| OATP1B3 inhibitior | + | 0.9599 | 95.99% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9442 | 94.42% |
| P-glycoprotein inhibitior | - | 0.9614 | 96.14% |
| P-glycoprotein substrate | - | 0.8732 | 87.32% |
| CYP3A4 substrate | - | 0.6055 | 60.55% |
| CYP2C9 substrate | - | 0.8087 | 80.87% |
| CYP2D6 substrate | - | 0.8213 | 82.13% |
| CYP3A4 inhibition | - | 0.7883 | 78.83% |
| CYP2C9 inhibition | - | 0.9035 | 90.35% |
| CYP2C19 inhibition | - | 0.5404 | 54.04% |
| CYP2D6 inhibition | - | 0.9324 | 93.24% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.8081 | 80.81% |
| CYP inhibitory promiscuity | - | 0.6346 | 63.46% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7006 | 70.06% |
| Carcinogenicity (trinary) | Non-required | 0.7669 | 76.69% |
| Eye corrosion | - | 0.8653 | 86.53% |
| Eye irritation | + | 0.9809 | 98.09% |
| Skin irritation | - | 0.6369 | 63.69% |
| Skin corrosion | - | 0.9647 | 96.47% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6674 | 66.74% |
| Micronuclear | - | 0.6941 | 69.41% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | + | 0.5506 | 55.06% |
| Respiratory toxicity | - | 0.9222 | 92.22% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5588 | 55.88% |
| Acute Oral Toxicity (c) | III | 0.7575 | 75.75% |
| Estrogen receptor binding | - | 0.6063 | 60.63% |
| Androgen receptor binding | - | 0.9113 | 91.13% |
| Thyroid receptor binding | - | 0.7374 | 73.74% |
| Glucocorticoid receptor binding | - | 0.5389 | 53.89% |
| Aromatase binding | - | 0.6024 | 60.24% |
| PPAR gamma | - | 0.7310 | 73.10% |
| Honey bee toxicity | - | 0.9186 | 91.86% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.8449 | 84.49% |
| Fish aquatic toxicity | + | 0.7737 | 77.37% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.08% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.84% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.93% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.23% | 98.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.83% | 90.20% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.71% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.31% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.22% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.16% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.10% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.53% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.73% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.81% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.51% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71620317 |
| LOTUS | LTS0160932 |
| wikiData | Q103817667 |