Methylzingeron
| Internal ID | e61db0d4-4961-4cec-81a7-c2d9f8e84830 |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 1-(4-hydroxy-3-methoxyphenyl)pentan-3-one |
| SMILES (Canonical) | CCC(=O)CCC1=CC(=C(C=C1)O)OC |
| SMILES (Isomeric) | CCC(=O)CCC1=CC(=C(C=C1)O)OC |
| InChI | InChI=1S/C12H16O3/c1-3-10(13)6-4-9-5-7-11(14)12(8-9)15-2/h5,7-8,14H,3-4,6H2,1-2H3 |
| InChI Key | MDOAFJBLZREPFB-UHFFFAOYSA-N |
| Popularity | 6 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 | 1.30 |
| Atomic LogP (AlogP) | 2.31 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| SCHEMBL12775013 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | + | 0.9003 | 90.03% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.9299 | 92.99% |
| OATP2B1 inhibitior | - | 0.8609 | 86.09% |
| OATP1B1 inhibitior | + | 0.9285 | 92.85% |
| OATP1B3 inhibitior | + | 0.9508 | 95.08% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7279 | 72.79% |
| P-glycoprotein inhibitior | - | 0.9930 | 99.30% |
| P-glycoprotein substrate | - | 0.8127 | 81.27% |
| CYP3A4 substrate | - | 0.5603 | 56.03% |
| CYP2C9 substrate | - | 0.5963 | 59.63% |
| CYP2D6 substrate | + | 0.3653 | 36.53% |
| CYP3A4 inhibition | - | 0.8788 | 87.88% |
| CYP2C9 inhibition | - | 0.8631 | 86.31% |
| CYP2C19 inhibition | - | 0.5245 | 52.45% |
| CYP2D6 inhibition | - | 0.8424 | 84.24% |
| CYP1A2 inhibition | - | 0.5847 | 58.47% |
| CYP2C8 inhibition | + | 0.9449 | 94.49% |
| CYP inhibitory promiscuity | - | 0.7626 | 76.26% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8143 | 81.43% |
| Carcinogenicity (trinary) | Non-required | 0.6654 | 66.54% |
| Eye corrosion | - | 0.7992 | 79.92% |
| Eye irritation | + | 0.9253 | 92.53% |
| Skin irritation | + | 0.4898 | 48.98% |
| Skin corrosion | - | 0.9304 | 93.04% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6542 | 65.42% |
| Micronuclear | - | 0.9241 | 92.41% |
| Hepatotoxicity | - | 0.7750 | 77.50% |
| skin sensitisation | - | 0.6139 | 61.39% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8466 | 84.66% |
| Acute Oral Toxicity (c) | III | 0.8803 | 88.03% |
| Estrogen receptor binding | + | 0.5905 | 59.05% |
| Androgen receptor binding | - | 0.7020 | 70.20% |
| Thyroid receptor binding | - | 0.7890 | 78.90% |
| Glucocorticoid receptor binding | - | 0.7410 | 74.10% |
| Aromatase binding | - | 0.7174 | 71.74% |
| PPAR gamma | - | 0.6682 | 66.82% |
| Honey bee toxicity | - | 0.9328 | 93.28% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6004 | 60.04% |
| Fish aquatic toxicity | + | 0.9091 | 90.91% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.65% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.45% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.30% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.24% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.03% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.95% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.92% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.42% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.15% | 90.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.10% | 90.20% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.71% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.26% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.52% | 90.71% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.30% | 95.17% |
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