2'-Hydroxy-5'-methoxyacetophenone
| Internal ID | 0b8db77e-ae0e-481d-9802-b928d6a1a73b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 1-(2-hydroxy-5-methoxyphenyl)ethanone |
| SMILES (Canonical) | CC(=O)C1=C(C=CC(=C1)OC)O |
| SMILES (Isomeric) | CC(=O)C1=C(C=CC(=C1)OC)O |
| InChI | InChI=1S/C9H10O3/c1-6(10)8-5-7(12-2)3-4-9(8)11/h3-5,11H,1-2H3 |
| InChI Key | MLIBGOFSXXWRIY-UHFFFAOYSA-N |
| Popularity | 36 references in papers |
| Molecular Formula | C9H10O3 |
| Molecular Weight | 166.17 g/mol |
| Exact Mass | 166.062994177 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.60 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 1-(2-Hydroxy-5-methoxyphenyl)ethanone |
| Ethanone, 1-(2-hydroxy-5-methoxyphenyl)- |
| 1-(2-Hydroxy-5-methoxyphenyl)ethan-1-one |
| EINECS 211-882-3 |
| AI3-26008 |
| DTXSID40220765 |
| NSC 338218 |
| RefChem:422207 |
| 2'Hydroxy5'methoxyacetophenone |
| DTXCID70143256 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | + | 0.7994 | 79.94% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.9435 | 94.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9668 | 96.68% |
| OATP1B3 inhibitior | + | 0.9908 | 99.08% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8854 | 88.54% |
| P-glycoprotein inhibitior | - | 0.9692 | 96.92% |
| P-glycoprotein substrate | - | 0.9733 | 97.33% |
| CYP3A4 substrate | - | 0.6616 | 66.16% |
| CYP2C9 substrate | - | 0.8016 | 80.16% |
| CYP2D6 substrate | - | 0.8116 | 81.16% |
| CYP3A4 inhibition | - | 0.9251 | 92.51% |
| CYP2C9 inhibition | - | 0.9884 | 98.84% |
| CYP2C19 inhibition | - | 0.5608 | 56.08% |
| CYP2D6 inhibition | - | 0.9532 | 95.32% |
| CYP1A2 inhibition | + | 0.5201 | 52.01% |
| CYP2C8 inhibition | - | 0.8244 | 82.44% |
| CYP inhibitory promiscuity | - | 0.8116 | 81.16% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6628 | 66.28% |
| Carcinogenicity (trinary) | Non-required | 0.6599 | 65.99% |
| Eye corrosion | + | 0.9364 | 93.64% |
| Eye irritation | + | 0.9956 | 99.56% |
| Skin irritation | + | 0.8629 | 86.29% |
| Skin corrosion | - | 0.9424 | 94.24% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6860 | 68.60% |
| Micronuclear | - | 0.5167 | 51.67% |
| Hepatotoxicity | - | 0.6685 | 66.85% |
| skin sensitisation | - | 0.7130 | 71.30% |
| Respiratory toxicity | - | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | - | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.5547 | 55.47% |
| Acute Oral Toxicity (c) | III | 0.8851 | 88.51% |
| Estrogen receptor binding | - | 0.8168 | 81.68% |
| Androgen receptor binding | - | 0.5614 | 56.14% |
| Thyroid receptor binding | - | 0.7198 | 71.98% |
| Glucocorticoid receptor binding | - | 0.8471 | 84.71% |
| Aromatase binding | - | 0.8987 | 89.87% |
| PPAR gamma | - | 0.8033 | 80.33% |
| Honey bee toxicity | - | 0.9259 | 92.59% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.8500 | 85.00% |
| Fish aquatic toxicity | + | 0.8356 | 83.56% |
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 | 98.43% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.50% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.93% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.82% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.71% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.65% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.16% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.77% | 99.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.62% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.35% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.72% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.33% | 94.73% |
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