Methyl 4-hydroxy-2-methoxybenzoate
| Internal ID | c35eb4fc-8bb6-467a-95e4-abbcc74dbe34 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > O-methoxybenzoic acids and derivatives |
| IUPAC Name | methyl 4-hydroxy-2-methoxybenzoate |
| SMILES (Canonical) | COC1=C(C=CC(=C1)O)C(=O)OC |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)O)C(=O)OC |
| InChI | InChI=1S/C9H10O4/c1-12-8-5-6(10)3-4-7(8)9(11)13-2/h3-5,10H,1-2H3 |
| InChI Key | KCWJRQPHPPKPBK-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C9H10O4 |
| Molecular Weight | 182.17 g/mol |
| Exact Mass | 182.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.19 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 28478-46-8 |
| Benzoic acid, 4-hydroxy-2-methoxy-, methyl ester |
| DTXSID70501559 |
| RefChem:816453 |
| DTXCID60452369 |
| 804-980-8 |
| 4-Hydroxy-2-methoxy-benzoic acid methyl ester |
| MFCD06203815 |
| 4-hydroxy-2-methoxybenzoic acid methyl ester |
| methyl 4-hydroxy-2-methoxy-benzoate |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9880 | 98.80% |
| Caco-2 | + | 0.7645 | 76.45% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.9162 | 91.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9263 | 92.63% |
| OATP1B3 inhibitior | + | 0.9837 | 98.37% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9670 | 96.70% |
| P-glycoprotein inhibitior | - | 0.9681 | 96.81% |
| P-glycoprotein substrate | - | 0.8541 | 85.41% |
| CYP3A4 substrate | - | 0.6011 | 60.11% |
| CYP2C9 substrate | - | 0.8008 | 80.08% |
| CYP2D6 substrate | - | 0.7957 | 79.57% |
| CYP3A4 inhibition | - | 0.9343 | 93.43% |
| CYP2C9 inhibition | - | 0.9754 | 97.54% |
| CYP2C19 inhibition | - | 0.8830 | 88.30% |
| CYP2D6 inhibition | - | 0.9652 | 96.52% |
| CYP1A2 inhibition | - | 0.8534 | 85.34% |
| CYP2C8 inhibition | + | 0.4552 | 45.52% |
| CYP inhibitory promiscuity | - | 0.8848 | 88.48% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6270 | 62.70% |
| Carcinogenicity (trinary) | Non-required | 0.7466 | 74.66% |
| Eye corrosion | + | 0.6027 | 60.27% |
| Eye irritation | + | 0.9736 | 97.36% |
| Skin irritation | + | 0.6773 | 67.73% |
| Skin corrosion | - | 0.9783 | 97.83% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7596 | 75.96% |
| Micronuclear | + | 0.5107 | 51.07% |
| Hepatotoxicity | - | 0.7224 | 72.24% |
| skin sensitisation | - | 0.9102 | 91.02% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.6673 | 66.73% |
| Acute Oral Toxicity (c) | II | 0.7098 | 70.98% |
| Estrogen receptor binding | - | 0.7211 | 72.11% |
| Androgen receptor binding | - | 0.7058 | 70.58% |
| Thyroid receptor binding | - | 0.6785 | 67.85% |
| Glucocorticoid receptor binding | - | 0.8603 | 86.03% |
| Aromatase binding | - | 0.4855 | 48.55% |
| PPAR gamma | - | 0.7460 | 74.60% |
| Honey bee toxicity | - | 0.9690 | 96.90% |
| Biodegradation | + | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | + | 0.9273 | 92.73% |
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 | 94.85% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.62% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.14% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.21% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.82% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.59% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.23% | 86.33% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.64% | 90.20% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.55% | 83.82% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.23% | 94.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 12532676 |
| LOTUS | LTS0207782 |
| wikiData | Q82354017 |