Methyl 2,4,6-trihydroxybenzoate
| Internal ID | 50c045c5-a78d-4bc7-b627-452fb1f6ad0d |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | methyl 2,4,6-trihydroxybenzoate |
| SMILES (Canonical) | COC(=O)C1=C(C=C(C=C1O)O)O |
| SMILES (Isomeric) | COC(=O)C1=C(C=C(C=C1O)O)O |
| InChI | InChI=1S/C8H8O5/c1-13-8(12)7-5(10)2-4(9)3-6(7)11/h2-3,9-11H,1H3 |
| InChI Key | AQDIJIAUYXOCGX-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C8H8O5 |
| Molecular Weight | 184.15 g/mol |
| Exact Mass | 184.03717335 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 0.59 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| 3147-39-5 |
| Benzoic acid, 2,4,6-trihydroxy-, methyl ester |
| 2,4,6-Trihydroxybenzoic acid methyl ester |
| PFR9ME6WAG |
| EINECS 221-566-7 |
| UNII-PFR9ME6WAG |
| SCHEMBL725269 |
| DTXSID3062867 |
| CHEBI:173882 |
| MFCD00013969 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9592 | 95.92% |
| Caco-2 | + | 0.4920 | 49.20% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8724 | 87.24% |
| OATP2B1 inhibitior | - | 0.8627 | 86.27% |
| OATP1B1 inhibitior | + | 0.9396 | 93.96% |
| OATP1B3 inhibitior | + | 0.9700 | 97.00% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9766 | 97.66% |
| P-glycoprotein inhibitior | - | 0.9630 | 96.30% |
| P-glycoprotein substrate | - | 0.9769 | 97.69% |
| CYP3A4 substrate | - | 0.6501 | 65.01% |
| CYP2C9 substrate | - | 0.6371 | 63.71% |
| CYP2D6 substrate | - | 0.8610 | 86.10% |
| CYP3A4 inhibition | - | 0.8540 | 85.40% |
| CYP2C9 inhibition | - | 0.6439 | 64.39% |
| CYP2C19 inhibition | - | 0.6836 | 68.36% |
| CYP2D6 inhibition | - | 0.9699 | 96.99% |
| CYP1A2 inhibition | - | 0.7513 | 75.13% |
| CYP2C8 inhibition | - | 0.7859 | 78.59% |
| CYP inhibitory promiscuity | - | 0.7857 | 78.57% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7122 | 71.22% |
| Carcinogenicity (trinary) | Non-required | 0.7689 | 76.89% |
| Eye corrosion | - | 0.6339 | 63.39% |
| Eye irritation | + | 0.9743 | 97.43% |
| Skin irritation | + | 0.6935 | 69.35% |
| Skin corrosion | - | 0.9013 | 90.13% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7452 | 74.52% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7832 | 78.32% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.6312 | 63.12% |
| Acute Oral Toxicity (c) | II | 0.4634 | 46.34% |
| Estrogen receptor binding | + | 0.5809 | 58.09% |
| Androgen receptor binding | - | 0.5746 | 57.46% |
| Thyroid receptor binding | - | 0.5960 | 59.60% |
| Glucocorticoid receptor binding | - | 0.7018 | 70.18% |
| Aromatase binding | - | 0.5282 | 52.82% |
| PPAR gamma | + | 0.5206 | 52.06% |
| Honey bee toxicity | - | 0.9558 | 95.58% |
| Biodegradation | + | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8903 | 89.03% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.08% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.71% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.60% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.58% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.25% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.65% | 90.00% |
| CHEMBL3194 | P02766 | Transthyretin | 80.49% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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