1-(2,5-Dihydroxyphenyl)-3-methoxybutan-1-one
| Internal ID | 827cc17f-3cf0-4a56-80f2-2f20809c9f8c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 1-(2,5-dihydroxyphenyl)-3-methoxybutan-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H14O4/c1-7(15-2)5-11(14)9-6-8(12)3-4-10(9)13/h3-4,6-7,12-13H,5H2,1-2H3 |
| InChI Key | JYCQDCDWBLCDEA-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H14O4 |
| Molecular Weight | 210.23 g/mol |
| Exact Mass | 210.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.71 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9828 | 98.28% |
| Caco-2 | + | 0.7734 | 77.34% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8966 | 89.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8952 | 89.52% |
| OATP1B3 inhibitior | + | 0.9723 | 97.23% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8691 | 86.91% |
| P-glycoprotein inhibitior | - | 0.9647 | 96.47% |
| P-glycoprotein substrate | - | 0.8607 | 86.07% |
| CYP3A4 substrate | - | 0.6504 | 65.04% |
| CYP2C9 substrate | - | 0.8075 | 80.75% |
| CYP2D6 substrate | - | 0.8125 | 81.25% |
| CYP3A4 inhibition | - | 0.7678 | 76.78% |
| CYP2C9 inhibition | - | 0.8007 | 80.07% |
| CYP2C19 inhibition | + | 0.7534 | 75.34% |
| CYP2D6 inhibition | - | 0.5372 | 53.72% |
| CYP1A2 inhibition | + | 0.7574 | 75.74% |
| CYP2C8 inhibition | - | 0.8884 | 88.84% |
| CYP inhibitory promiscuity | - | 0.6659 | 66.59% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6978 | 69.78% |
| Carcinogenicity (trinary) | Non-required | 0.7111 | 71.11% |
| Eye corrosion | - | 0.8461 | 84.61% |
| Eye irritation | + | 0.7616 | 76.16% |
| Skin irritation | - | 0.6311 | 63.11% |
| Skin corrosion | - | 0.9291 | 92.91% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6720 | 67.20% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.6959 | 69.59% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5413 | 54.13% |
| Acute Oral Toxicity (c) | III | 0.5499 | 54.99% |
| Estrogen receptor binding | - | 0.5250 | 52.50% |
| Androgen receptor binding | - | 0.5352 | 53.52% |
| Thyroid receptor binding | - | 0.6594 | 65.94% |
| Glucocorticoid receptor binding | - | 0.4890 | 48.90% |
| Aromatase binding | - | 0.7212 | 72.12% |
| PPAR gamma | - | 0.5531 | 55.31% |
| Honey bee toxicity | - | 0.9096 | 90.96% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.8355 | 83.55% |
| Fish aquatic toxicity | + | 0.9441 | 94.41% |
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 | 96.90% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.41% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.71% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.96% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.15% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.70% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.67% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.83% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.04% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.53% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.74% | 86.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.38% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.29% | 90.71% |
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| PubChem | 134612575 |
| LOTUS | LTS0052973 |
| wikiData | Q104169994 |