Methyl 4-hydroxy-3,5-dimethoxybenzoate
| Internal ID | b992b2ea-9137-4b59-a455-f82fdc34cefe |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Gallic acid and derivatives |
| IUPAC Name | methyl 4-hydroxy-3,5-dimethoxybenzoate |
| SMILES (Canonical) | COC1=CC(=CC(=C1O)OC)C(=O)OC |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O)OC)C(=O)OC |
| InChI | InChI=1S/C10H12O5/c1-13-7-4-6(10(12)15-3)5-8(14-2)9(7)11/h4-5,11H,1-3H3 |
| InChI Key | ZMXJAEGJWHJMGX-UHFFFAOYSA-N |
| Popularity | 153 references in papers |
| Molecular Formula | C10H12O5 |
| Molecular Weight | 212.20 g/mol |
| Exact Mass | 212.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.20 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 884-35-5 |
| Methyl 4-hydroxy-3,5-dimethoxybenzoate |
| Methyl 3,5-dimethoxy-4-hydroxybenzoate |
| Syringic acid methyl ester |
| Benzoic acid, 4-hydroxy-3,5-dimethoxy-, methyl ester |
| methyl 4-hydroxy-3,5-dimethoxy-benzoate |
| W5A196MP8A |
| CHEBI:45820 |
| MFCD00017199 |
| AI3-36426 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9805 | 98.05% |
| Caco-2 | + | 0.7685 | 76.85% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8742 | 87.42% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8181 | 81.81% |
| OATP1B3 inhibitior | + | 0.9522 | 95.22% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9269 | 92.69% |
| P-glycoprotein inhibitior | - | 0.9425 | 94.25% |
| P-glycoprotein substrate | - | 0.9171 | 91.71% |
| CYP3A4 substrate | - | 0.6326 | 63.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7812 | 78.12% |
| CYP3A4 inhibition | - | 0.9395 | 93.95% |
| CYP2C9 inhibition | - | 0.9923 | 99.23% |
| CYP2C19 inhibition | - | 0.9459 | 94.59% |
| CYP2D6 inhibition | - | 0.9632 | 96.32% |
| CYP1A2 inhibition | - | 0.9266 | 92.66% |
| CYP2C8 inhibition | - | 0.5970 | 59.70% |
| CYP inhibitory promiscuity | - | 0.9130 | 91.30% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7069 | 70.69% |
| Carcinogenicity (trinary) | Non-required | 0.6850 | 68.50% |
| Eye corrosion | - | 0.5624 | 56.24% |
| Eye irritation | + | 0.9706 | 97.06% |
| Skin irritation | + | 0.5149 | 51.49% |
| Skin corrosion | - | 0.9763 | 97.63% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6797 | 67.97% |
| Micronuclear | + | 0.5107 | 51.07% |
| Hepatotoxicity | + | 0.5211 | 52.11% |
| skin sensitisation | - | 0.9170 | 91.70% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.7614 | 76.14% |
| Mitochondrial toxicity | - | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7156 | 71.56% |
| Acute Oral Toxicity (c) | II | 0.5994 | 59.94% |
| Estrogen receptor binding | + | 0.5284 | 52.84% |
| Androgen receptor binding | - | 0.7985 | 79.85% |
| Thyroid receptor binding | - | 0.6983 | 69.83% |
| Glucocorticoid receptor binding | - | 0.7238 | 72.38% |
| Aromatase binding | - | 0.6339 | 63.39% |
| PPAR gamma | - | 0.8558 | 85.58% |
| Honey bee toxicity | - | 0.9720 | 97.20% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.9064 | 90.64% |
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 | 94.59% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.05% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.09% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.44% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.83% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.04% | 86.33% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.97% | 90.20% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.46% | 96.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.56% | 94.42% |
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 | 70164 |
| NPASS | NPC277728 |
| LOTUS | LTS0079777 |
| wikiData | Q27097791 |