2,3-Dimethoxy-5-propylbenzene-1,4-diol
| Internal ID | fc5d6dfa-b6b3-48aa-b9fd-45d674729988 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylated hydroquinones > Ubiquinols |
| IUPAC Name | 2,3-dimethoxy-5-propylbenzene-1,4-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H16O4/c1-4-5-7-6-8(12)10(14-2)11(15-3)9(7)13/h6,12-13H,4-5H2,1-3H3 |
| InChI Key | ISAPKYFYPUXCJI-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H16O4 |
| Molecular Weight | 212.24 g/mol |
| Exact Mass | 212.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.07 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9579 | 95.79% |
| Caco-2 | + | 0.7386 | 73.86% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8435 | 84.35% |
| OATP2B1 inhibitior | - | 0.8520 | 85.20% |
| OATP1B1 inhibitior | + | 0.8568 | 85.68% |
| OATP1B3 inhibitior | + | 0.9385 | 93.85% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9357 | 93.57% |
| P-glycoprotein inhibitior | - | 0.9409 | 94.09% |
| P-glycoprotein substrate | - | 0.9154 | 91.54% |
| CYP3A4 substrate | - | 0.6428 | 64.28% |
| CYP2C9 substrate | - | 0.5890 | 58.90% |
| CYP2D6 substrate | + | 0.4683 | 46.83% |
| CYP3A4 inhibition | - | 0.8441 | 84.41% |
| CYP2C9 inhibition | - | 0.6262 | 62.62% |
| CYP2C19 inhibition | - | 0.5543 | 55.43% |
| CYP2D6 inhibition | - | 0.7851 | 78.51% |
| CYP1A2 inhibition | + | 0.6234 | 62.34% |
| CYP2C8 inhibition | - | 0.6801 | 68.01% |
| CYP inhibitory promiscuity | - | 0.6102 | 61.02% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7243 | 72.43% |
| Carcinogenicity (trinary) | Non-required | 0.6220 | 62.20% |
| Eye corrosion | - | 0.8647 | 86.47% |
| Eye irritation | + | 0.9532 | 95.32% |
| Skin irritation | - | 0.7180 | 71.80% |
| Skin corrosion | - | 0.7743 | 77.43% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4944 | 49.44% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.5668 | 56.68% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.8313 | 83.13% |
| Acute Oral Toxicity (c) | III | 0.6840 | 68.40% |
| Estrogen receptor binding | + | 0.5287 | 52.87% |
| Androgen receptor binding | - | 0.6863 | 68.63% |
| Thyroid receptor binding | - | 0.5455 | 54.55% |
| Glucocorticoid receptor binding | - | 0.5809 | 58.09% |
| Aromatase binding | - | 0.8477 | 84.77% |
| PPAR gamma | - | 0.7411 | 74.11% |
| Honey bee toxicity | - | 0.9677 | 96.77% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5132 | 51.32% |
| Fish aquatic toxicity | + | 0.9012 | 90.12% |
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 | 98.08% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.39% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.71% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.51% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.91% | 99.17% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 84.92% | 92.68% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.27% | 93.99% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.55% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.07% | 94.00% |
| CHEMBL4355 | O14976 | Serine/threonine-protein kinase GAK | 81.67% | 89.32% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.70% | 96.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.28% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85924548 |
| LOTUS | LTS0147435 |
| wikiData | Q105119361 |