4-(3-Hydroxy-5-methylphenoxy)-2-(2-hydroxyethyl)-6-(hydroxymethyl)phenol
| Internal ID | 1ab2a2fe-e44f-45d9-8129-c8e39f853284 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers |
| IUPAC Name | 2-(2-hydroxyethyl)-6-(hydroxymethyl)-4-(3-hydroxy-5-methylphenoxy)phenol |
| SMILES (Canonical) | CC1=CC(=CC(=C1)OC2=CC(=C(C(=C2)CO)O)CCO)O |
| SMILES (Isomeric) | CC1=CC(=CC(=C1)OC2=CC(=C(C(=C2)CO)O)CCO)O |
| InChI | InChI=1S/C16H18O5/c1-10-4-13(19)8-14(5-10)21-15-6-11(2-3-17)16(20)12(7-15)9-18/h4-8,17-20H,2-3,9H2,1H3 |
| InChI Key | UVRNOMGHZMXITK-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H18O5 |
| Molecular Weight | 290.31 g/mol |
| Exact Mass | 290.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 90.20 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.23 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9238 | 92.38% |
| Caco-2 | - | 0.6148 | 61.48% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8872 | 88.72% |
| OATP2B1 inhibitior | - | 0.5648 | 56.48% |
| OATP1B1 inhibitior | + | 0.7890 | 78.90% |
| OATP1B3 inhibitior | + | 0.9409 | 94.09% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5375 | 53.75% |
| P-glycoprotein inhibitior | - | 0.8968 | 89.68% |
| P-glycoprotein substrate | - | 0.9369 | 93.69% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8110 | 81.10% |
| CYP2D6 substrate | - | 0.6721 | 67.21% |
| CYP3A4 inhibition | - | 0.6749 | 67.49% |
| CYP2C9 inhibition | - | 0.7027 | 70.27% |
| CYP2C19 inhibition | - | 0.6887 | 68.87% |
| CYP2D6 inhibition | - | 0.8461 | 84.61% |
| CYP1A2 inhibition | + | 0.7634 | 76.34% |
| CYP2C8 inhibition | - | 0.5948 | 59.48% |
| CYP inhibitory promiscuity | - | 0.5980 | 59.80% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.7227 | 72.27% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | + | 0.6129 | 61.29% |
| Skin irritation | - | 0.7881 | 78.81% |
| Skin corrosion | - | 0.9437 | 94.37% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6451 | 64.51% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5641 | 56.41% |
| skin sensitisation | - | 0.8011 | 80.11% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5559 | 55.59% |
| Acute Oral Toxicity (c) | III | 0.7488 | 74.88% |
| Estrogen receptor binding | + | 0.8181 | 81.81% |
| Androgen receptor binding | + | 0.6919 | 69.19% |
| Thyroid receptor binding | + | 0.5504 | 55.04% |
| Glucocorticoid receptor binding | + | 0.8010 | 80.10% |
| Aromatase binding | + | 0.8112 | 81.12% |
| PPAR gamma | + | 0.9233 | 92.33% |
| Honey bee toxicity | - | 0.7724 | 77.24% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8247 | 82.47% |
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 | 97.06% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.58% | 94.73% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 90.85% | 91.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.82% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.72% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.32% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.90% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.56% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.35% | 86.92% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.42% | 94.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 84.91% | 92.68% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.49% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.92% | 86.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.63% | 95.17% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 81.23% | 87.45% |
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 | 139030686 |
| LOTUS | LTS0068240 |
| wikiData | Q105280067 |