Methyl 2-amino-3-hydroxy-4-methoxybenzoate
| Internal ID | 4bb1d7e4-0c4d-4a1a-ad7d-9e96e05ab23d |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives |
| IUPAC Name | methyl 2-amino-3-hydroxy-4-methoxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H11NO4/c1-13-6-4-3-5(9(12)14-2)7(10)8(6)11/h3-4,11H,10H2,1-2H3 |
| InChI Key | QBGAIEVOBDWSRU-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C9H11NO4 |
| Molecular Weight | 197.19 g/mol |
| Exact Mass | 197.06880783 g/mol |
| Topological Polar Surface Area (TPSA) | 81.80 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 0.77 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 90610-49-4 |
| 2-Amino-3-hydroxy-4-methoxybenzoic acid methyl ester |
| CHEMBL555451 |
| CHEBI:227063 |
| QDA61049 |
| methyl2-amino-3-hydroxy-4-methoxybenzoate |
| EN300-1692576 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8718 | 87.18% |
| Caco-2 | + | 0.6574 | 65.74% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.6502 | 65.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9543 | 95.43% |
| OATP1B3 inhibitior | + | 0.9593 | 95.93% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9386 | 93.86% |
| P-glycoprotein inhibitior | - | 0.9452 | 94.52% |
| P-glycoprotein substrate | - | 0.8335 | 83.35% |
| CYP3A4 substrate | - | 0.6151 | 61.51% |
| CYP2C9 substrate | - | 0.5976 | 59.76% |
| CYP2D6 substrate | - | 0.7836 | 78.36% |
| CYP3A4 inhibition | - | 0.8855 | 88.55% |
| CYP2C9 inhibition | - | 0.9342 | 93.42% |
| CYP2C19 inhibition | - | 0.8465 | 84.65% |
| CYP2D6 inhibition | - | 0.9568 | 95.68% |
| CYP1A2 inhibition | - | 0.8937 | 89.37% |
| CYP2C8 inhibition | - | 0.6885 | 68.85% |
| CYP inhibitory promiscuity | - | 0.9338 | 93.38% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7311 | 73.11% |
| Carcinogenicity (trinary) | Non-required | 0.6350 | 63.50% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | + | 0.9695 | 96.95% |
| Skin irritation | - | 0.8720 | 87.20% |
| Skin corrosion | - | 0.9704 | 97.04% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7762 | 77.62% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5599 | 55.99% |
| skin sensitisation | - | 0.8893 | 88.93% |
| Respiratory toxicity | - | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6092 | 60.92% |
| Acute Oral Toxicity (c) | III | 0.6741 | 67.41% |
| Estrogen receptor binding | - | 0.5218 | 52.18% |
| Androgen receptor binding | - | 0.6714 | 67.14% |
| Thyroid receptor binding | - | 0.7737 | 77.37% |
| Glucocorticoid receptor binding | - | 0.5210 | 52.10% |
| Aromatase binding | - | 0.5504 | 55.04% |
| PPAR gamma | - | 0.5692 | 56.92% |
| Honey bee toxicity | - | 0.9727 | 97.27% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.8500 | 85.00% |
| Fish aquatic toxicity | + | 0.7617 | 76.17% |
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 | 96.23% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.98% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.49% | 94.45% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 87.76% | 94.42% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.52% | 90.20% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.36% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.84% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.52% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.80% | 94.00% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 81.42% | 95.48% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.72% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.63% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 45273209 |
| LOTUS | LTS0238825 |
| wikiData | Q77512937 |