(2S)-2-hydroxy-1-(5-hydroxy-2-methylphenyl)propan-1-one
| Internal ID | 47dc39d2-9a6d-4df9-84b0-c42205ce93e8 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | (2S)-2-hydroxy-1-(5-hydroxy-2-methylphenyl)propan-1-one |
| SMILES (Canonical) | CC1=C(C=C(C=C1)O)C(=O)C(C)O |
| SMILES (Isomeric) | CC1=C(C=C(C=C1)O)C(=O)[C@H](C)O |
| InChI | InChI=1S/C10H12O3/c1-6-3-4-8(12)5-9(6)10(13)7(2)11/h3-5,7,11-12H,1-2H3/t7-/m0/s1 |
| InChI Key | LZKXQEWGRISBLV-ZETCQYMHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H12O3 |
| Molecular Weight | 180.20 g/mol |
| Exact Mass | 180.078644241 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.26 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| CHEMBL5398216 |
| CHEBI:199162 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | + | 0.7116 | 71.16% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.9340 | 93.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9187 | 91.87% |
| OATP1B3 inhibitior | + | 0.9639 | 96.39% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9414 | 94.14% |
| P-glycoprotein inhibitior | - | 0.9760 | 97.60% |
| P-glycoprotein substrate | - | 0.8756 | 87.56% |
| CYP3A4 substrate | - | 0.6931 | 69.31% |
| CYP2C9 substrate | - | 0.8054 | 80.54% |
| CYP2D6 substrate | - | 0.8092 | 80.92% |
| CYP3A4 inhibition | - | 0.8874 | 88.74% |
| CYP2C9 inhibition | - | 0.8344 | 83.44% |
| CYP2C19 inhibition | - | 0.7923 | 79.23% |
| CYP2D6 inhibition | - | 0.9281 | 92.81% |
| CYP1A2 inhibition | - | 0.6629 | 66.29% |
| CYP2C8 inhibition | - | 0.9022 | 90.22% |
| CYP inhibitory promiscuity | - | 0.7659 | 76.59% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7334 | 73.34% |
| Carcinogenicity (trinary) | Non-required | 0.6393 | 63.93% |
| Eye corrosion | + | 0.9476 | 94.76% |
| Eye irritation | + | 0.9220 | 92.20% |
| Skin irritation | + | 0.9172 | 91.72% |
| Skin corrosion | + | 0.6483 | 64.83% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7751 | 77.51% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | + | 0.8762 | 87.62% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7825 | 78.25% |
| Acute Oral Toxicity (c) | III | 0.8816 | 88.16% |
| Estrogen receptor binding | - | 0.9434 | 94.34% |
| Androgen receptor binding | - | 0.6436 | 64.36% |
| Thyroid receptor binding | - | 0.7310 | 73.10% |
| Glucocorticoid receptor binding | - | 0.7296 | 72.96% |
| Aromatase binding | - | 0.9108 | 91.08% |
| PPAR gamma | - | 0.8232 | 82.32% |
| Honey bee toxicity | - | 0.9637 | 96.37% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.8966 | 89.66% |
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 | 95.46% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.42% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.02% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.11% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.49% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.01% | 98.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.43% | 99.15% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.67% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.14% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.88% | 93.56% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.67% | 93.65% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.31% | 90.93% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.03% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.95% | 95.89% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.80% | 97.23% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.75% | 85.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162845300 |
| LOTUS | LTS0239503 |
| wikiData | Q105159966 |