1,2-Ethanediol, 1-(4-hydroxy-3-methoxyphenyl)-, (R)-
| Internal ID | 294ad6c8-87b7-4b5e-910a-8535acf3756a |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | (1R)-1-(4-hydroxy-3-methoxyphenyl)ethane-1,2-diol |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C(CO)O)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)[C@H](CO)O)O |
| InChI | InChI=1S/C9H12O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,10-12H,5H2,1H3/t8-/m0/s1 |
| InChI Key | FBWPWWWZWKPJFL-QMMMGPOBSA-N |
| Popularity | 3,295 references in papers |
| Molecular Formula | C9H12O4 |
| Molecular Weight | 184.19 g/mol |
| Exact Mass | 184.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | 0.43 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| UNII-Z02B4Y02FV |
| (-)-4-Hydroxy-3-methoxyphenylglycol |
| 1,2-Ethanediol, 1-(4-hydroxy-3-methoxyphenyl)-, (R)- |
| Z02B4Y02FV |
| 3-Methoxy-4-hydroxyphenylglycol, (-)- |
| D-(-)-3-Methoxy-4-hydroxyphenylglycol |
| 87171-18-4 |
| (R)-1-(4-Hydroxy-3-methoxyphenyl)ethane-1,2-diol |
| 1,2-Ethanediol, 1-(4-hydroxy-3-methoxyphenyl)-, (1R)- |
| 4-Hydroxy-3-methoxyphenylglycol |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9639 | 96.39% |
| Caco-2 | - | 0.8026 | 80.26% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8442 | 84.42% |
| OATP2B1 inhibitior | - | 0.8640 | 86.40% |
| OATP1B1 inhibitior | + | 0.9152 | 91.52% |
| OATP1B3 inhibitior | + | 0.9624 | 96.24% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9447 | 94.47% |
| P-glycoprotein inhibitior | - | 0.9788 | 97.88% |
| P-glycoprotein substrate | - | 0.8924 | 89.24% |
| CYP3A4 substrate | - | 0.7047 | 70.47% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | - | 0.6586 | 65.86% |
| CYP3A4 inhibition | - | 0.9118 | 91.18% |
| CYP2C9 inhibition | - | 0.9287 | 92.87% |
| CYP2C19 inhibition | - | 0.9025 | 90.25% |
| CYP2D6 inhibition | - | 0.9583 | 95.83% |
| CYP1A2 inhibition | - | 0.8717 | 87.17% |
| CYP2C8 inhibition | - | 0.8451 | 84.51% |
| CYP inhibitory promiscuity | - | 0.9033 | 90.33% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8515 | 85.15% |
| Carcinogenicity (trinary) | Non-required | 0.6695 | 66.95% |
| Eye corrosion | - | 0.9411 | 94.11% |
| Eye irritation | + | 0.7188 | 71.88% |
| Skin irritation | - | 0.5421 | 54.21% |
| Skin corrosion | - | 0.9197 | 91.97% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6366 | 63.66% |
| Micronuclear | - | 0.6527 | 65.27% |
| Hepatotoxicity | - | 0.8321 | 83.21% |
| skin sensitisation | + | 0.6945 | 69.45% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.8373 | 83.73% |
| Acute Oral Toxicity (c) | III | 0.8249 | 82.49% |
| Estrogen receptor binding | - | 0.8350 | 83.50% |
| Androgen receptor binding | - | 0.8475 | 84.75% |
| Thyroid receptor binding | - | 0.6081 | 60.81% |
| Glucocorticoid receptor binding | - | 0.8031 | 80.31% |
| Aromatase binding | - | 0.8874 | 88.74% |
| PPAR gamma | - | 0.7277 | 72.77% |
| Honey bee toxicity | - | 0.9229 | 92.29% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.6584 | 65.84% |
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 | 97.86% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.25% | 96.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.46% | 89.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.29% | 90.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.09% | 90.20% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.61% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.24% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.76% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.48% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.43% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.10% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.85% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.94% | 94.45% |
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compound!
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