1-(2,5-Dihydroxyphenyl)-3-hydroxybutan-1-one
| Internal ID | 9b6bfcfc-b897-4000-843f-98f37536a658 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 1-(2,5-dihydroxyphenyl)-3-hydroxybutan-1-one |
| SMILES (Canonical) | CC(CC(=O)C1=C(C=CC(=C1)O)O)O |
| SMILES (Isomeric) | CC(CC(=O)C1=C(C=CC(=C1)O)O)O |
| InChI | InChI=1S/C10H12O4/c1-6(11)4-10(14)8-5-7(12)2-3-9(8)13/h2-3,5-6,11-13H,4H2,1H3 |
| InChI Key | WKQRFNCVSZBUJJ-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) | 77.80 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.05 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| 1-(2,5-Dihydroxyphenyl)-3-hydroxy-1-butanone |
| Compound NP-013674 |
| ACon1_000971 |
| AKOS040738947 |
| BS-1382 |
| NCGC00169800-01 |
| BRD-A05219849-001-01-1 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9824 | 98.24% |
| Caco-2 | + | 0.5379 | 53.79% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8858 | 88.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9139 | 91.39% |
| OATP1B3 inhibitior | + | 0.9810 | 98.10% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9303 | 93.03% |
| P-glycoprotein inhibitior | - | 0.9862 | 98.62% |
| P-glycoprotein substrate | - | 0.8460 | 84.60% |
| CYP3A4 substrate | - | 0.7082 | 70.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7923 | 79.23% |
| CYP3A4 inhibition | - | 0.7112 | 71.12% |
| CYP2C9 inhibition | - | 0.7723 | 77.23% |
| CYP2C19 inhibition | - | 0.5958 | 59.58% |
| CYP2D6 inhibition | - | 0.7997 | 79.97% |
| CYP1A2 inhibition | + | 0.5560 | 55.60% |
| CYP2C8 inhibition | - | 0.9254 | 92.54% |
| CYP inhibitory promiscuity | - | 0.8061 | 80.61% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7035 | 70.35% |
| Carcinogenicity (trinary) | Non-required | 0.6951 | 69.51% |
| Eye corrosion | - | 0.8379 | 83.79% |
| Eye irritation | + | 0.8648 | 86.48% |
| Skin irritation | + | 0.6276 | 62.76% |
| Skin corrosion | - | 0.7885 | 78.85% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8518 | 85.18% |
| Micronuclear | - | 0.5264 | 52.64% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | + | 0.6544 | 65.44% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6887 | 68.87% |
| Estrogen receptor binding | - | 0.9039 | 90.39% |
| Androgen receptor binding | - | 0.5771 | 57.71% |
| Thyroid receptor binding | - | 0.6808 | 68.08% |
| Glucocorticoid receptor binding | - | 0.4713 | 47.13% |
| Aromatase binding | - | 0.8868 | 88.68% |
| PPAR gamma | - | 0.5978 | 59.78% |
| Honey bee toxicity | - | 0.9614 | 96.14% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.9100 | 91.00% |
| Fish aquatic toxicity | + | 0.8943 | 89.43% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.44% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.88% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.10% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.38% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.35% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.90% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.98% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.49% | 90.71% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.80% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.77% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.74% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.75% | 94.45% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.70% | 89.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 23789031 |
| LOTUS | LTS0213855 |
| wikiData | Q104200310 |