Methyl 3,4,5-trimethoxybenzoate
| Internal ID | 136e3cc0-8f20-415f-b666-60070c92d9bb |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Gallic acid and derivatives |
| IUPAC Name | methyl 3,4,5-trimethoxybenzoate |
| SMILES (Canonical) | COC1=CC(=CC(=C1OC)OC)C(=O)OC |
| SMILES (Isomeric) | COC1=CC(=CC(=C1OC)OC)C(=O)OC |
| InChI | InChI=1S/C11H14O5/c1-13-8-5-7(11(12)16-4)6-9(14-2)10(8)15-3/h5-6H,1-4H3 |
| InChI Key | KACHFMOHOPLTNX-UHFFFAOYSA-N |
| Popularity | 35 references in papers |
| Molecular Formula | C11H14O5 |
| Molecular Weight | 226.23 g/mol |
| Exact Mass | 226.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 54.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.50 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| 1916-07-0 |
| Trimethylgallic acid methyl ester |
| Methyl tri-O-methylgallate |
| 3,4,5-Trimethoxybenzoic acid methyl ester |
| BENZOIC ACID, 3,4,5-TRIMETHOXY-, METHYL ESTER |
| Methyl EudesMate |
| 3,4,5-Trimethoxybenzoic acid, methyl ester |
| Methyl 3,4,5-trimethoxy benzoate |
| QFP1LSC7TK |
| UNII-QFP1LSC7TK |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9900 | 99.00% |
| Caco-2 | + | 0.8801 | 88.01% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.8505 | 85.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9384 | 93.84% |
| OATP1B3 inhibitior | + | 0.9762 | 97.62% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8774 | 87.74% |
| P-glycoprotein inhibitior | - | 0.9205 | 92.05% |
| P-glycoprotein substrate | - | 0.9699 | 96.99% |
| CYP3A4 substrate | - | 0.6393 | 63.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7841 | 78.41% |
| CYP3A4 inhibition | - | 0.9059 | 90.59% |
| CYP2C9 inhibition | - | 0.9875 | 98.75% |
| CYP2C19 inhibition | - | 0.8278 | 82.78% |
| CYP2D6 inhibition | - | 0.9746 | 97.46% |
| CYP1A2 inhibition | - | 0.5733 | 57.33% |
| CYP2C8 inhibition | - | 0.5733 | 57.33% |
| CYP inhibitory promiscuity | - | 0.7527 | 75.27% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7043 | 70.43% |
| Carcinogenicity (trinary) | Non-required | 0.6336 | 63.36% |
| Eye corrosion | + | 0.5667 | 56.67% |
| Eye irritation | + | 0.9704 | 97.04% |
| Skin irritation | - | 0.6652 | 66.52% |
| Skin corrosion | - | 0.9825 | 98.25% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4243 | 42.43% |
| Micronuclear | - | 0.5093 | 50.93% |
| Hepatotoxicity | + | 0.5409 | 54.09% |
| skin sensitisation | - | 0.9311 | 93.11% |
| Respiratory toxicity | - | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.7392 | 73.92% |
| Mitochondrial toxicity | - | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6696 | 66.96% |
| Acute Oral Toxicity (c) | III | 0.4248 | 42.48% |
| Estrogen receptor binding | - | 0.6369 | 63.69% |
| Androgen receptor binding | - | 0.8310 | 83.10% |
| Thyroid receptor binding | - | 0.6621 | 66.21% |
| Glucocorticoid receptor binding | - | 0.7958 | 79.58% |
| Aromatase binding | - | 0.6305 | 63.05% |
| PPAR gamma | - | 0.8271 | 82.71% |
| Honey bee toxicity | - | 0.9584 | 95.84% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.9334 | 93.34% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.87% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.52% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.22% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.08% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.68% | 86.33% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.76% | 90.20% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.67% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.40% | 96.00% |
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 | 15956 |
| NPASS | NPC299010 |
| LOTUS | LTS0267051 |
| wikiData | Q105285574 |