1,4-Dihydroxy-2-methoxy-6-methylbenzene
| Internal ID | 927f498b-6c15-4b48-9cc1-2073f2589e01 |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 2-methoxy-6-methylbenzene-1,4-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H10O3/c1-5-3-6(9)4-7(11-2)8(5)10/h3-4,9-10H,1-2H3 |
| InChI Key | RNDWEMBYMPZABZ-UHFFFAOYSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C8H10O3 |
| Molecular Weight | 154.16 g/mol |
| Exact Mass | 154.062994177 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.41 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 2-methoxy-6-methylbenzene-1,4-diol |
| 7417-68-7 |
| DTXSID10225141 |
| RefChem:73271 |
| DTXCID10147632 |
| 2-Methyl-6-methoxyhydroquinone |
| 62AA03E1HR |
| UNII-62AA03E1HR |
| 1,4-Benzenediol, 2-methoxy-6-methyl- |
| 28814-66-6 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9880 | 98.80% |
| Caco-2 | + | 0.4888 | 48.88% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8676 | 86.76% |
| OATP2B1 inhibitior | - | 0.8640 | 86.40% |
| OATP1B1 inhibitior | + | 0.9348 | 93.48% |
| OATP1B3 inhibitior | + | 0.9815 | 98.15% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9432 | 94.32% |
| P-glycoprotein inhibitior | - | 0.9715 | 97.15% |
| P-glycoprotein substrate | - | 0.9511 | 95.11% |
| CYP3A4 substrate | - | 0.6657 | 66.57% |
| CYP2C9 substrate | - | 0.7529 | 75.29% |
| CYP2D6 substrate | + | 0.3984 | 39.84% |
| CYP3A4 inhibition | - | 0.9530 | 95.30% |
| CYP2C9 inhibition | - | 0.9301 | 93.01% |
| CYP2C19 inhibition | - | 0.6565 | 65.65% |
| CYP2D6 inhibition | - | 0.9309 | 93.09% |
| CYP1A2 inhibition | - | 0.6177 | 61.77% |
| CYP2C8 inhibition | + | 0.4570 | 45.70% |
| CYP inhibitory promiscuity | - | 0.6845 | 68.45% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7490 | 74.90% |
| Carcinogenicity (trinary) | Non-required | 0.5536 | 55.36% |
| Eye corrosion | + | 0.8380 | 83.80% |
| Eye irritation | + | 0.9856 | 98.56% |
| Skin irritation | + | 0.8207 | 82.07% |
| Skin corrosion | - | 0.6046 | 60.46% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6641 | 66.41% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.5315 | 53.15% |
| skin sensitisation | + | 0.7048 | 70.48% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | - | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.6333 | 63.33% |
| Acute Oral Toxicity (c) | III | 0.8174 | 81.74% |
| Estrogen receptor binding | - | 0.7116 | 71.16% |
| Androgen receptor binding | - | 0.6241 | 62.41% |
| Thyroid receptor binding | - | 0.7184 | 71.84% |
| Glucocorticoid receptor binding | - | 0.7930 | 79.30% |
| Aromatase binding | - | 0.8441 | 84.41% |
| PPAR gamma | - | 0.7505 | 75.05% |
| Honey bee toxicity | - | 0.9294 | 92.94% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.7305 | 73.05% |
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 | 94.29% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.81% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.21% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.60% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.48% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.08% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.62% | 99.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.61% | 89.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.06% | 94.73% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.01% | 92.94% |
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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| There are no matching plants. |
| PubChem | 151463 |
| LOTUS | LTS0138963 |
| wikiData | Q27263470 |