4-(3-Methoxy-5-methylphenoxy)-2-(2-hydroxyethyl)-6-(hydroxymethyl)phenol
| Internal ID | e3dad002-6515-412a-8b12-736025276999 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers |
| IUPAC Name | 2-(2-hydroxyethyl)-6-(hydroxymethyl)-4-(3-methoxy-5-methylphenoxy)phenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H20O5/c1-11-5-14(21-2)9-15(6-11)22-16-7-12(3-4-18)17(20)13(8-16)10-19/h5-9,18-20H,3-4,10H2,1-2H3 |
| InChI Key | NBUFFOUIXUKTRE-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H20O5 |
| Molecular Weight | 304.34 g/mol |
| Exact Mass | 304.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 79.20 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.53 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9247 | 92.47% |
| Caco-2 | + | 0.5142 | 51.42% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8728 | 87.28% |
| OATP2B1 inhibitior | - | 0.5764 | 57.64% |
| OATP1B1 inhibitior | + | 0.7599 | 75.99% |
| OATP1B3 inhibitior | + | 0.9447 | 94.47% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6963 | 69.63% |
| P-glycoprotein inhibitior | - | 0.8468 | 84.68% |
| P-glycoprotein substrate | - | 0.9067 | 90.67% |
| CYP3A4 substrate | - | 0.5122 | 51.22% |
| CYP2C9 substrate | - | 0.6172 | 61.72% |
| CYP2D6 substrate | + | 0.3645 | 36.45% |
| CYP3A4 inhibition | - | 0.7455 | 74.55% |
| CYP2C9 inhibition | - | 0.7482 | 74.82% |
| CYP2C19 inhibition | - | 0.6782 | 67.82% |
| CYP2D6 inhibition | - | 0.8526 | 85.26% |
| CYP1A2 inhibition | + | 0.7509 | 75.09% |
| CYP2C8 inhibition | - | 0.6245 | 62.45% |
| CYP inhibitory promiscuity | - | 0.6742 | 67.42% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.7608 | 76.08% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.5826 | 58.26% |
| Skin irritation | - | 0.8270 | 82.70% |
| Skin corrosion | - | 0.9440 | 94.40% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7279 | 72.79% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5150 | 51.50% |
| skin sensitisation | - | 0.8253 | 82.53% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.5940 | 59.40% |
| Acute Oral Toxicity (c) | III | 0.7699 | 76.99% |
| Estrogen receptor binding | + | 0.7885 | 78.85% |
| Androgen receptor binding | + | 0.6708 | 67.08% |
| Thyroid receptor binding | + | 0.7054 | 70.54% |
| Glucocorticoid receptor binding | + | 0.7872 | 78.72% |
| Aromatase binding | + | 0.8108 | 81.08% |
| PPAR gamma | + | 0.8497 | 84.97% |
| Honey bee toxicity | - | 0.8566 | 85.66% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.7355 | 73.55% |
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 | 97.54% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.19% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.94% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.09% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.37% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.31% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.48% | 86.92% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 86.35% | 87.45% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.91% | 91.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.54% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.03% | 99.17% |
| CHEMBL3650 | P11362 | Fibroblast growth factor receptor 1 | 82.44% | 98.47% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 81.90% | 92.68% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.57% | 86.33% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.70% | 97.36% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.25% | 95.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139030708 |
| LOTUS | LTS0042098 |
| wikiData | Q105176993 |