Hydroxytyrosol
| Internal ID | b7cbb21d-ba79-4d27-8ffa-e2341a40ed90 |
| Taxonomy | Benzenoids > Phenols > Tyrosols and derivatives > Tyrosols |
| IUPAC Name | 4-(2-hydroxyethyl)benzene-1,2-diol |
| SMILES (Canonical) | C1=CC(=C(C=C1CCO)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1CCO)O)O |
| InChI | InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2 |
| InChI Key | JUUBCHWRXWPFFH-UHFFFAOYSA-N |
| Popularity | 2,207 references in papers |
| Molecular Formula | C8H10O3 |
| Molecular Weight | 154.16 g/mol |
| Exact Mass | 154.062994177 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | 0.63 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| 10597-60-1 |
| 3,4-Dihydroxyphenylethanol |
| 4-(2-hydroxyethyl)benzene-1,2-diol |
| 2-(3,4-Dihydroxyphenyl)ethanol |
| 3,4-Dihydroxyphenethyl Alcohol |
| dopet |
| 3-Hydroxytyrosol |
| 1,2-Benzenediol, 4-(2-hydroxyethyl)- |
| 3,4-Dihydroxyphenethylalcohol |
| 2-(3,4-Dihydroxyphenyl)ethyl Alcohol |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9665 | 96.65% |
| Caco-2 | + | 0.6302 | 63.02% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8750 | 87.50% |
| OATP2B1 inhibitior | - | 0.8639 | 86.39% |
| OATP1B1 inhibitior | + | 0.9392 | 93.92% |
| OATP1B3 inhibitior | + | 0.9600 | 96.00% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9669 | 96.69% |
| P-glycoprotein inhibitior | - | 0.9877 | 98.77% |
| P-glycoprotein substrate | - | 0.9668 | 96.68% |
| CYP3A4 substrate | - | 0.7497 | 74.97% |
| CYP2C9 substrate | - | 0.8120 | 81.20% |
| CYP2D6 substrate | + | 0.3502 | 35.02% |
| CYP3A4 inhibition | - | 0.9214 | 92.14% |
| CYP2C9 inhibition | - | 0.8267 | 82.67% |
| CYP2C19 inhibition | - | 0.8621 | 86.21% |
| CYP2D6 inhibition | - | 0.9533 | 95.33% |
| CYP1A2 inhibition | - | 0.7434 | 74.34% |
| CYP2C8 inhibition | - | 0.7764 | 77.64% |
| CYP inhibitory promiscuity | - | 0.8788 | 87.88% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6414 | 64.14% |
| Eye corrosion | - | 0.8910 | 89.10% |
| Eye irritation | + | 0.9889 | 98.89% |
| Skin irritation | + | 0.6466 | 64.66% |
| Skin corrosion | - | 0.7826 | 78.26% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7351 | 73.51% |
| Micronuclear | - | 0.7509 | 75.09% |
| Hepatotoxicity | - | 0.7375 | 73.75% |
| skin sensitisation | + | 0.9334 | 93.34% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6894 | 68.94% |
| Acute Oral Toxicity (c) | III | 0.7906 | 79.06% |
| Estrogen receptor binding | - | 0.6114 | 61.14% |
| Androgen receptor binding | + | 0.6627 | 66.27% |
| Thyroid receptor binding | - | 0.7245 | 72.45% |
| Glucocorticoid receptor binding | - | 0.7009 | 70.09% |
| Aromatase binding | - | 0.7804 | 78.04% |
| PPAR gamma | - | 0.6854 | 68.54% |
| Honey bee toxicity | - | 0.9024 | 90.24% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.7068 | 70.68% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase |
13000 nM |
IC50 |
PMID: 24568174
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.42% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.66% | 91.49% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.56% | 86.92% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.26% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.29% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.28% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.76% | 96.09% |
| CHEMBL3194 | P02766 | Transthyretin | 82.27% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.00% | 99.17% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.64% | 96.37% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 82755 |
| NPASS | NPC12278 |
| ChEMBL | CHEMBL1950045 |
| LOTUS | LTS0177725 |
| wikiData | Q744577 |