Methyl 3-hydroxy-5-methoxy-4-sulfooxybenzoate
| Internal ID | 493bb2bd-a6dc-4ae7-a1bb-a6e4012801a0 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Gallic acid and derivatives |
| IUPAC Name | methyl 3-hydroxy-5-methoxy-4-sulfooxybenzoate |
| SMILES (Canonical) | COC1=CC(=CC(=C1OS(=O)(=O)O)O)C(=O)OC |
| SMILES (Isomeric) | COC1=CC(=CC(=C1OS(=O)(=O)O)O)C(=O)OC |
| InChI | InChI=1S/C9H10O8S/c1-15-7-4-5(9(11)16-2)3-6(10)8(7)17-18(12,13)14/h3-4,10H,1-2H3,(H,12,13,14) |
| InChI Key | FLFYNJOGDVBBMN-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C9H10O8S |
| Molecular Weight | 278.24 g/mol |
| Exact Mass | 278.00963845 g/mol |
| Topological Polar Surface Area (TPSA) | 128.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.37 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8295 | 82.95% |
| Caco-2 | + | 0.5206 | 52.06% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7269 | 72.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9002 | 90.02% |
| OATP1B3 inhibitior | + | 0.9375 | 93.75% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9365 | 93.65% |
| P-glycoprotein inhibitior | - | 0.9060 | 90.60% |
| P-glycoprotein substrate | - | 0.9216 | 92.16% |
| CYP3A4 substrate | - | 0.5555 | 55.55% |
| CYP2C9 substrate | - | 0.8027 | 80.27% |
| CYP2D6 substrate | - | 0.8285 | 82.85% |
| CYP3A4 inhibition | - | 0.9887 | 98.87% |
| CYP2C9 inhibition | - | 0.8214 | 82.14% |
| CYP2C19 inhibition | - | 0.8277 | 82.77% |
| CYP2D6 inhibition | - | 0.9292 | 92.92% |
| CYP1A2 inhibition | - | 0.6325 | 63.25% |
| CYP2C8 inhibition | + | 0.4690 | 46.90% |
| CYP inhibitory promiscuity | - | 0.9623 | 96.23% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | + | 0.6635 | 66.35% |
| Carcinogenicity (trinary) | Non-required | 0.6836 | 68.36% |
| Eye corrosion | - | 0.7579 | 75.79% |
| Eye irritation | + | 0.7651 | 76.51% |
| Skin irritation | - | 0.7629 | 76.29% |
| Skin corrosion | - | 0.6676 | 66.76% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7168 | 71.68% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5552 | 55.52% |
| skin sensitisation | - | 0.7901 | 79.01% |
| Respiratory toxicity | - | 0.8000 | 80.00% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6632 | 66.32% |
| Acute Oral Toxicity (c) | III | 0.6890 | 68.90% |
| Estrogen receptor binding | - | 0.5641 | 56.41% |
| Androgen receptor binding | - | 0.7503 | 75.03% |
| Thyroid receptor binding | - | 0.7901 | 79.01% |
| Glucocorticoid receptor binding | - | 0.8519 | 85.19% |
| Aromatase binding | - | 0.8036 | 80.36% |
| PPAR gamma | - | 0.7682 | 76.82% |
| Honey bee toxicity | - | 0.9368 | 93.68% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9829 | 98.29% |
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 |
|---|---|---|---|---|
| CHEMBL2535 | P11166 | Glucose transporter | 88.98% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.85% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.74% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.49% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.97% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.76% | 96.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.34% | 94.42% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.48% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.39% | 91.19% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.27% | 96.90% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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