4-(2',3'-Dihydroxy-3'-methylbutanoxy)phenethanol
| Internal ID | b057268d-e9e4-41cb-9a78-af467bf5aff2 |
| Taxonomy | Benzenoids > Phenols > Tyrosols and derivatives |
| IUPAC Name | 1-[4-(2-hydroxyethyl)phenoxy]-3-methylbutane-2,3-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H20O4/c1-13(2,16)12(15)9-17-11-5-3-10(4-6-11)7-8-14/h3-6,12,14-16H,7-9H2,1-2H3 |
| InChI Key | DVQILWHZKPHYTH-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C13H20O4 |
| Molecular Weight | 240.29 g/mol |
| Exact Mass | 240.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.73 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| CHEMBL4529118 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9802 | 98.02% |
| Caco-2 | + | 0.6855 | 68.55% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8682 | 86.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9109 | 91.09% |
| OATP1B3 inhibitior | + | 0.9407 | 94.07% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5156 | 51.56% |
| P-glycoprotein inhibitior | - | 0.9408 | 94.08% |
| P-glycoprotein substrate | - | 0.7843 | 78.43% |
| CYP3A4 substrate | - | 0.5445 | 54.45% |
| CYP2C9 substrate | - | 0.8071 | 80.71% |
| CYP2D6 substrate | - | 0.6601 | 66.01% |
| CYP3A4 inhibition | - | 0.9247 | 92.47% |
| CYP2C9 inhibition | - | 0.8884 | 88.84% |
| CYP2C19 inhibition | - | 0.9121 | 91.21% |
| CYP2D6 inhibition | - | 0.9553 | 95.53% |
| CYP1A2 inhibition | - | 0.7683 | 76.83% |
| CYP2C8 inhibition | - | 0.7810 | 78.10% |
| CYP inhibitory promiscuity | - | 0.9629 | 96.29% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6240 | 62.40% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | - | 0.8969 | 89.69% |
| Skin irritation | - | 0.7221 | 72.21% |
| Skin corrosion | - | 0.9451 | 94.51% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4510 | 45.10% |
| Micronuclear | - | 0.8541 | 85.41% |
| Hepatotoxicity | - | 0.6518 | 65.18% |
| skin sensitisation | - | 0.5921 | 59.21% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7845 | 78.45% |
| Acute Oral Toxicity (c) | III | 0.7801 | 78.01% |
| Estrogen receptor binding | + | 0.5947 | 59.47% |
| Androgen receptor binding | + | 0.5224 | 52.24% |
| Thyroid receptor binding | + | 0.5860 | 58.60% |
| Glucocorticoid receptor binding | - | 0.5573 | 55.73% |
| Aromatase binding | - | 0.5711 | 57.11% |
| PPAR gamma | + | 0.6530 | 65.30% |
| Honey bee toxicity | - | 0.8837 | 88.37% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.5596 | 55.96% |
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 |
|---|---|---|---|---|
| CHEMBL2039 | P27338 | Monoamine oxidase B | 99.39% | 92.51% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.68% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.25% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.01% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.15% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 92.08% | 86.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.96% | 94.73% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 87.77% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.10% | 91.11% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.52% | 93.31% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.31% | 94.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.89% | 97.29% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.27% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.32% | 90.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.55% | 94.62% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.52% | 93.65% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 82.15% | 93.81% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.12% | 95.89% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 81.11% | 92.68% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.68% | 92.88% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.31% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101890757 |
| LOTUS | LTS0191561 |
| wikiData | Q105104542 |