2,3-Dimethoxy-5,6-dimethylbenzene-1,4-diol
| Internal ID | 8d1e5b4a-75e1-4bb3-8d47-6c90f1ed3b01 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylated hydroquinones > Ubiquinols |
| IUPAC Name | 2,3-dimethoxy-5,6-dimethylbenzene-1,4-diol |
| SMILES (Canonical) | CC1=C(C(=C(C(=C1O)OC)OC)O)C |
| SMILES (Isomeric) | CC1=C(C(=C(C(=C1O)OC)OC)O)C |
| InChI | InChI=1S/C10H14O4/c1-5-6(2)8(12)10(14-4)9(13-3)7(5)11/h11-12H,1-4H3 |
| InChI Key | ZVGCGHVMJAECEG-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H14O4 |
| Molecular Weight | 198.22 g/mol |
| Exact Mass | 198.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.73 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 776-33-0 |
| 2,3-dimethoxy-5,6-dimethylbenzene-1,4-diol |
| 2,3-dimethoxy-5,6-dimethyl-1,4-benzenediol |
| 2,3-Dimethoxy-5,6-dimethylhydroquinone |
| SCHEMBL12143217 |
| DTXSID50876090 |
| HY-N10191 |
| 2,3-Dimethyl-5,6-dimethoxyhydrochinon |
| CS-0372158 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9720 | 97.20% |
| Caco-2 | - | 0.6946 | 69.46% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8180 | 81.80% |
| OATP2B1 inhibitior | - | 0.8558 | 85.58% |
| OATP1B1 inhibitior | + | 0.9149 | 91.49% |
| OATP1B3 inhibitior | + | 0.9592 | 95.92% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8825 | 88.25% |
| P-glycoprotein inhibitior | - | 0.9394 | 93.94% |
| P-glycoprotein substrate | - | 0.9856 | 98.56% |
| CYP3A4 substrate | - | 0.6876 | 68.76% |
| CYP2C9 substrate | - | 0.7529 | 75.29% |
| CYP2D6 substrate | + | 0.3984 | 39.84% |
| CYP3A4 inhibition | - | 0.8999 | 89.99% |
| CYP2C9 inhibition | - | 0.9656 | 96.56% |
| CYP2C19 inhibition | - | 0.8218 | 82.18% |
| CYP2D6 inhibition | - | 0.9129 | 91.29% |
| CYP1A2 inhibition | - | 0.7415 | 74.15% |
| CYP2C8 inhibition | - | 0.9254 | 92.54% |
| CYP inhibitory promiscuity | - | 0.7160 | 71.60% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7450 | 74.50% |
| Carcinogenicity (trinary) | Non-required | 0.6170 | 61.70% |
| Eye corrosion | - | 0.5639 | 56.39% |
| Eye irritation | + | 0.9576 | 95.76% |
| Skin irritation | + | 0.5161 | 51.61% |
| Skin corrosion | - | 0.8405 | 84.05% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6977 | 69.77% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5034 | 50.34% |
| skin sensitisation | - | 0.6348 | 63.48% |
| Respiratory toxicity | - | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6882 | 68.82% |
| Acute Oral Toxicity (c) | III | 0.6490 | 64.90% |
| Estrogen receptor binding | - | 0.5498 | 54.98% |
| Androgen receptor binding | - | 0.7604 | 76.04% |
| Thyroid receptor binding | - | 0.6252 | 62.52% |
| Glucocorticoid receptor binding | - | 0.6540 | 65.40% |
| Aromatase binding | - | 0.6782 | 67.82% |
| PPAR gamma | - | 0.7474 | 74.74% |
| Honey bee toxicity | - | 0.9702 | 97.02% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.7973 | 79.73% |
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 | 86.39% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.17% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 447887 |
| LOTUS | LTS0019592 |
| wikiData | Q82857612 |