(2S)-2-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one
| Internal ID | 334624e1-93b8-4961-b14b-3b421069dfb2 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | (2S)-2-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one |
| SMILES (Canonical) | CC(C(=O)C1=CC(=C(C=C1)O)OC)O |
| SMILES (Isomeric) | C[C@@H](C(=O)C1=CC(=C(C=C1)O)OC)O |
| InChI | InChI=1S/C10H12O4/c1-6(11)10(13)7-3-4-8(12)9(5-7)14-2/h3-6,11-12H,1-2H3/t6-/m0/s1 |
| InChI Key | XADGCRVOLDLTQY-LURJTMIESA-N |
| Popularity | 1 reference 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 | 0.30 |
| Atomic LogP (AlogP) | 0.96 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9825 | 98.25% |
| Caco-2 | + | 0.7362 | 73.62% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.9046 | 90.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9493 | 94.93% |
| OATP1B3 inhibitior | + | 0.9718 | 97.18% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9650 | 96.50% |
| P-glycoprotein inhibitior | - | 0.9727 | 97.27% |
| P-glycoprotein substrate | - | 0.9306 | 93.06% |
| CYP3A4 substrate | - | 0.6624 | 66.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7225 | 72.25% |
| CYP3A4 inhibition | - | 0.8834 | 88.34% |
| CYP2C9 inhibition | - | 0.8727 | 87.27% |
| CYP2C19 inhibition | - | 0.5247 | 52.47% |
| CYP2D6 inhibition | - | 0.9046 | 90.46% |
| CYP1A2 inhibition | - | 0.6559 | 65.59% |
| CYP2C8 inhibition | - | 0.7061 | 70.61% |
| CYP inhibitory promiscuity | - | 0.7579 | 75.79% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7411 | 74.11% |
| Carcinogenicity (trinary) | Non-required | 0.6370 | 63.70% |
| Eye corrosion | + | 0.8159 | 81.59% |
| Eye irritation | + | 0.8119 | 81.19% |
| Skin irritation | + | 0.7495 | 74.95% |
| Skin corrosion | - | 0.8609 | 86.09% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7444 | 74.44% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.6919 | 69.19% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7496 | 74.96% |
| Acute Oral Toxicity (c) | III | 0.7456 | 74.56% |
| Estrogen receptor binding | - | 0.7267 | 72.67% |
| Androgen receptor binding | - | 0.7956 | 79.56% |
| Thyroid receptor binding | - | 0.7285 | 72.85% |
| Glucocorticoid receptor binding | - | 0.8271 | 82.71% |
| Aromatase binding | - | 0.7806 | 78.06% |
| PPAR gamma | - | 0.7570 | 75.70% |
| Honey bee toxicity | - | 0.9539 | 95.39% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.8543 | 85.43% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.41% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.09% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.69% | 98.75% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.89% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.87% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 88.99% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.97% | 90.00% |
| CHEMBL1907588 | P02708 | Acetylcholine receptor; alpha1/beta1/delta/gamma | 88.27% | 98.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.27% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.67% | 95.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.16% | 90.20% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.17% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.92% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.84% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 12181418 |
| NPASS | NPC258903 |
| LOTUS | LTS0125178 |
| wikiData | Q105323843 |