2,5-Dimethoxybenzene-1,4-diol
| Internal ID | d4c96dda-dfd1-4029-b05e-cc79edc39284 |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 2,5-dimethoxybenzene-1,4-diol |
| SMILES (Canonical) | COC1=CC(=C(C=C1O)OC)O |
| SMILES (Isomeric) | COC1=CC(=C(C=C1O)OC)O |
| InChI | InChI=1S/C8H10O4/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4,9-10H,1-2H3 |
| InChI Key | GLJCPHKWYYCHCQ-UHFFFAOYSA-N |
| Popularity | 38 references in papers |
| Molecular Formula | C8H10O4 |
| Molecular Weight | 170.16 g/mol |
| Exact Mass | 170.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 1.11 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 13239-13-9 |
| 1,4-Benzenediol, 2,5-dimethoxy- |
| AI3-61031 |
| DTXSID10927653 |
| NSC 139147 |
| RefChem:82909 |
| DTXCID00985308 |
| 823-922-2 |
| GLJCPHKWYYCHCQ-UHFFFAOYSA-N |
| MFCD24713419 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9720 | 97.20% |
| Caco-2 | + | 0.7206 | 72.06% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8358 | 83.58% |
| OATP2B1 inhibitior | - | 0.8634 | 86.34% |
| OATP1B1 inhibitior | + | 0.9320 | 93.20% |
| OATP1B3 inhibitior | + | 0.9808 | 98.08% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9283 | 92.83% |
| P-glycoprotein inhibitior | - | 0.9504 | 95.04% |
| P-glycoprotein substrate | - | 0.9856 | 98.56% |
| CYP3A4 substrate | - | 0.7609 | 76.09% |
| CYP2C9 substrate | - | 0.7845 | 78.45% |
| CYP2D6 substrate | + | 0.4222 | 42.22% |
| CYP3A4 inhibition | - | 0.9154 | 91.54% |
| CYP2C9 inhibition | - | 0.9188 | 91.88% |
| CYP2C19 inhibition | - | 0.6796 | 67.96% |
| CYP2D6 inhibition | - | 0.9108 | 91.08% |
| CYP1A2 inhibition | - | 0.6327 | 63.27% |
| CYP2C8 inhibition | - | 0.9103 | 91.03% |
| CYP inhibitory promiscuity | - | 0.6886 | 68.86% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.7490 | 74.90% |
| Carcinogenicity (trinary) | Non-required | 0.6167 | 61.67% |
| Eye corrosion | + | 0.6349 | 63.49% |
| Eye irritation | + | 0.9937 | 99.37% |
| Skin irritation | + | 0.6862 | 68.62% |
| Skin corrosion | - | 0.7462 | 74.62% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6452 | 64.52% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | + | 0.5618 | 56.18% |
| Respiratory toxicity | - | 0.9444 | 94.44% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.4750 | 47.50% |
| Acute Oral Toxicity (c) | III | 0.6625 | 66.25% |
| Estrogen receptor binding | - | 0.5555 | 55.55% |
| Androgen receptor binding | - | 0.8914 | 89.14% |
| Thyroid receptor binding | - | 0.7018 | 70.18% |
| Glucocorticoid receptor binding | - | 0.6218 | 62.18% |
| Aromatase binding | - | 0.7724 | 77.24% |
| PPAR gamma | - | 0.7333 | 73.33% |
| Honey bee toxicity | - | 0.9578 | 95.78% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5851 | 58.51% |
| Fish aquatic toxicity | + | 0.7825 | 78.25% |
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 | 94.19% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.71% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.99% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.06% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.39% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.51% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.68% | 92.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.39% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 81.25% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.13% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
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