2,4-Dimethoxy-6-methylbenzene-1,3-diol
| Internal ID | 6207efbc-0734-4a4e-8bcd-1129539ab576 |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 2,4-dimethoxy-6-methylbenzene-1,3-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H12O4/c1-5-4-6(12-2)8(11)9(13-3)7(5)10/h4,10-11H,1-3H3 |
| InChI Key | STXRLTSAXAWSTB-UHFFFAOYSA-N |
| Popularity | 11 references in papers |
| Molecular Formula | C9H12O4 |
| Molecular Weight | 184.19 g/mol |
| Exact Mass | 184.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.42 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| RefChem:82473 |
| SCHEMBL1808984 |
| CHEBI:200566 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9351 | 93.51% |
| Caco-2 | - | 0.6867 | 68.67% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6975 | 69.75% |
| OATP2B1 inhibitior | - | 0.8611 | 86.11% |
| OATP1B1 inhibitior | + | 0.9144 | 91.44% |
| OATP1B3 inhibitior | + | 0.9465 | 94.65% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9278 | 92.78% |
| P-glycoprotein inhibitior | - | 0.9532 | 95.32% |
| P-glycoprotein substrate | - | 0.9598 | 95.98% |
| CYP3A4 substrate | - | 0.6514 | 65.14% |
| CYP2C9 substrate | - | 0.7529 | 75.29% |
| CYP2D6 substrate | + | 0.3984 | 39.84% |
| CYP3A4 inhibition | - | 0.7647 | 76.47% |
| CYP2C9 inhibition | - | 0.8995 | 89.95% |
| CYP2C19 inhibition | - | 0.7864 | 78.64% |
| CYP2D6 inhibition | - | 0.8906 | 89.06% |
| CYP1A2 inhibition | - | 0.7073 | 70.73% |
| CYP2C8 inhibition | - | 0.6525 | 65.25% |
| CYP inhibitory promiscuity | - | 0.6179 | 61.79% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.7923 | 79.23% |
| Carcinogenicity (trinary) | Non-required | 0.6792 | 67.92% |
| Eye corrosion | - | 0.6110 | 61.10% |
| Eye irritation | + | 0.9825 | 98.25% |
| Skin irritation | - | 0.5149 | 51.49% |
| Skin corrosion | - | 0.7351 | 73.51% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7035 | 70.35% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5315 | 53.15% |
| skin sensitisation | - | 0.5366 | 53.66% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8166 | 81.66% |
| Acute Oral Toxicity (c) | III | 0.7143 | 71.43% |
| Estrogen receptor binding | - | 0.6291 | 62.91% |
| Androgen receptor binding | - | 0.6467 | 64.67% |
| Thyroid receptor binding | - | 0.6341 | 63.41% |
| Glucocorticoid receptor binding | - | 0.7754 | 77.54% |
| Aromatase binding | - | 0.8421 | 84.21% |
| PPAR gamma | - | 0.7465 | 74.65% |
| Honey bee toxicity | - | 0.9653 | 96.53% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.7563 | 75.63% |
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 | 94.55% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.66% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.27% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.14% | 86.33% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.95% | 89.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.69% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.35% | 98.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.84% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.82% | 99.17% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.35% | 92.68% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 87294508 |
| LOTUS | LTS0221953 |
| wikiData | Q77279179 |