3-(Hydroxymethyl)-5-methoxyphenol
| Internal ID | c6577a03-2623-4258-a225-816e18129efa |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 3-(hydroxymethyl)-5-methoxyphenol |
| SMILES (Canonical) | COC1=CC(=CC(=C1)O)CO |
| SMILES (Isomeric) | COC1=CC(=CC(=C1)O)CO |
| InChI | InChI=1S/C8H10O3/c1-11-8-3-6(5-9)2-7(10)4-8/h2-4,9-10H,5H2,1H3 |
| InChI Key | OANKJSUXMPAWAT-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C8H10O3 |
| Molecular Weight | 154.16 g/mol |
| Exact Mass | 154.062994177 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.89 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 3-(Hydroxymethyl)-5-methoxyphenol |
| 30891-29-3 |
| 3-hydroxy-5-methoxybenzyl alcohol |
| 5-Hydroxy-3-methoxybenzyl alcohol |
| 3-hydroxy-5-methoxybenzenemethanol |
| SCHEMBL1650366 |
| 3-hydroxymethyl-5-methoxyphenol |
| CHEBI:173658 |
| DTXSID201297094 |
| 3-(Hydroxymethyl)-5-methoxyphenol # |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9798 | 97.98% |
| Caco-2 | + | 0.7145 | 71.45% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8746 | 87.46% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.8800 | 88.00% |
| OATP1B3 inhibitior | + | 0.9694 | 96.94% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9362 | 93.62% |
| P-glycoprotein inhibitior | - | 0.9693 | 96.93% |
| P-glycoprotein substrate | - | 0.9432 | 94.32% |
| CYP3A4 substrate | - | 0.6662 | 66.62% |
| CYP2C9 substrate | - | 0.8012 | 80.12% |
| CYP2D6 substrate | + | 0.3663 | 36.63% |
| CYP3A4 inhibition | - | 0.8175 | 81.75% |
| CYP2C9 inhibition | - | 0.9243 | 92.43% |
| CYP2C19 inhibition | - | 0.5806 | 58.06% |
| CYP2D6 inhibition | - | 0.9466 | 94.66% |
| CYP1A2 inhibition | - | 0.5132 | 51.32% |
| CYP2C8 inhibition | - | 0.7806 | 78.06% |
| CYP inhibitory promiscuity | - | 0.6475 | 64.75% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7163 | 71.63% |
| Carcinogenicity (trinary) | Non-required | 0.6345 | 63.45% |
| Eye corrosion | - | 0.8433 | 84.33% |
| Eye irritation | + | 0.9933 | 99.33% |
| Skin irritation | + | 0.5374 | 53.74% |
| Skin corrosion | - | 0.8990 | 89.90% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6852 | 68.52% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.7072 | 70.72% |
| skin sensitisation | - | 0.6549 | 65.49% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.7608 | 76.08% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6108 | 61.08% |
| Acute Oral Toxicity (c) | III | 0.7443 | 74.43% |
| Estrogen receptor binding | - | 0.7526 | 75.26% |
| Androgen receptor binding | - | 0.6278 | 62.78% |
| Thyroid receptor binding | - | 0.7483 | 74.83% |
| Glucocorticoid receptor binding | - | 0.7729 | 77.29% |
| Aromatase binding | - | 0.7955 | 79.55% |
| PPAR gamma | - | 0.7271 | 72.71% |
| Honey bee toxicity | - | 0.9368 | 93.68% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.6503 | 65.03% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.41% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.65% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.12% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.92% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.48% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.47% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.79% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.61% | 86.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.39% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.65% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.64% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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