1-(3-Hydroxy-5-methoxyphenyl)-1-pentanone
| Internal ID | b8f6d01f-169f-4390-8aaf-c6ed70740e10 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 1-(3-hydroxy-5-methoxyphenyl)pentan-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H16O3/c1-3-4-5-12(14)9-6-10(13)8-11(7-9)15-2/h6-8,13H,3-5H2,1-2H3 |
| InChI Key | POKNVCOSKICLQR-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C12H16O3 |
| Molecular Weight | 208.25 g/mol |
| Exact Mass | 208.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.77 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9214 | 92.14% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8185 | 81.85% |
| OATP2B1 inhibitior | - | 0.8539 | 85.39% |
| OATP1B1 inhibitior | + | 0.8099 | 80.99% |
| OATP1B3 inhibitior | + | 0.9657 | 96.57% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7362 | 73.62% |
| P-glycoprotein inhibitior | - | 0.9478 | 94.78% |
| P-glycoprotein substrate | - | 0.8789 | 87.89% |
| CYP3A4 substrate | - | 0.5586 | 55.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6886 | 68.86% |
| CYP3A4 inhibition | - | 0.8761 | 87.61% |
| CYP2C9 inhibition | - | 0.9397 | 93.97% |
| CYP2C19 inhibition | - | 0.5456 | 54.56% |
| CYP2D6 inhibition | - | 0.8965 | 89.65% |
| CYP1A2 inhibition | + | 0.7355 | 73.55% |
| CYP2C8 inhibition | - | 0.5746 | 57.46% |
| CYP inhibitory promiscuity | - | 0.8550 | 85.50% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6865 | 68.65% |
| Carcinogenicity (trinary) | Non-required | 0.6683 | 66.83% |
| Eye corrosion | - | 0.7231 | 72.31% |
| Eye irritation | + | 0.9576 | 95.76% |
| Skin irritation | - | 0.5852 | 58.52% |
| Skin corrosion | - | 0.8743 | 87.43% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5719 | 57.19% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6084 | 60.84% |
| skin sensitisation | - | 0.7182 | 71.82% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.6668 | 66.68% |
| Mitochondrial toxicity | - | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.4581 | 45.81% |
| Acute Oral Toxicity (c) | III | 0.7867 | 78.67% |
| Estrogen receptor binding | - | 0.5156 | 51.56% |
| Androgen receptor binding | - | 0.6153 | 61.53% |
| Thyroid receptor binding | - | 0.6706 | 67.06% |
| Glucocorticoid receptor binding | - | 0.6534 | 65.34% |
| Aromatase binding | - | 0.7967 | 79.67% |
| PPAR gamma | + | 0.5235 | 52.35% |
| Honey bee toxicity | - | 0.9719 | 97.19% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5368 | 53.68% |
| Fish aquatic toxicity | + | 0.7895 | 78.95% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.98% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.76% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.56% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.23% | 91.11% |
| CHEMBL240 | Q12809 | HERG | 91.73% | 89.76% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.89% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.70% | 98.75% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.51% | 92.08% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.03% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.33% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.86% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 90884091 |
| LOTUS | LTS0265528 |
| wikiData | Q105212483 |