2-Hydroxy-3-(4-hydroxy-3-nitrophenyl)-propionic acid methyl ester
| Internal ID | 7f68755f-2366-4513-9093-a7a8c743d182 |
| Taxonomy | Benzenoids > Phenols > Nitrophenols |
| IUPAC Name | methyl 2-hydroxy-3-(4-hydroxy-3-nitrophenyl)propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H11NO6/c1-17-10(14)9(13)5-6-2-3-8(12)7(4-6)11(15)16/h2-4,9,12-13H,5H2,1H3 |
| InChI Key | YUPKNIBMTXNJKR-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C10H11NO6 |
| Molecular Weight | 241.20 g/mol |
| Exact Mass | 241.05863707 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 0.38 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| methyl 2-hydroxy-3-(4-hydroxy-3-nitrophenyl)propanoate |
| 2-Hydroxy-3-(4-hydroxy-3-nitrophenyl)-propionic acid methyl ester |
| 945458-20-8 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8323 | 83.23% |
| Caco-2 | - | 0.6340 | 63.40% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6086 | 60.86% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9024 | 90.24% |
| OATP1B3 inhibitior | + | 0.9367 | 93.67% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6235 | 62.35% |
| P-glycoprotein inhibitior | - | 0.9787 | 97.87% |
| P-glycoprotein substrate | - | 0.8960 | 89.60% |
| CYP3A4 substrate | - | 0.5077 | 50.77% |
| CYP2C9 substrate | - | 0.8087 | 80.87% |
| CYP2D6 substrate | - | 0.8596 | 85.96% |
| CYP3A4 inhibition | - | 0.9047 | 90.47% |
| CYP2C9 inhibition | - | 0.7143 | 71.43% |
| CYP2C19 inhibition | - | 0.7432 | 74.32% |
| CYP2D6 inhibition | - | 0.9262 | 92.62% |
| CYP1A2 inhibition | - | 0.6977 | 69.77% |
| CYP2C8 inhibition | - | 0.6172 | 61.72% |
| CYP inhibitory promiscuity | - | 0.8325 | 83.25% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.5733 | 57.33% |
| Carcinogenicity (trinary) | Non-required | 0.5477 | 54.77% |
| Eye corrosion | - | 0.9808 | 98.08% |
| Eye irritation | + | 0.8922 | 89.22% |
| Skin irritation | - | 0.7581 | 75.81% |
| Skin corrosion | - | 0.9463 | 94.63% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6811 | 68.11% |
| Micronuclear | + | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.6122 | 61.22% |
| skin sensitisation | - | 0.8989 | 89.89% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.6197 | 61.97% |
| Nephrotoxicity | - | 0.5890 | 58.90% |
| Acute Oral Toxicity (c) | III | 0.7531 | 75.31% |
| Estrogen receptor binding | - | 0.6801 | 68.01% |
| Androgen receptor binding | + | 0.6974 | 69.74% |
| Thyroid receptor binding | - | 0.7437 | 74.37% |
| Glucocorticoid receptor binding | - | 0.6778 | 67.78% |
| Aromatase binding | - | 0.7487 | 74.87% |
| PPAR gamma | - | 0.6640 | 66.40% |
| Honey bee toxicity | - | 0.9230 | 92.30% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.8328 | 83.28% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.43% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.68% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.56% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.35% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.14% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.90% | 90.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.62% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.26% | 94.73% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.02% | 92.88% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.40% | 91.11% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 86.60% | 93.81% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.93% | 90.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.37% | 90.20% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.59% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.52% | 94.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.73% | 95.56% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.48% | 95.71% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.40% | 91.24% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.32% | 91.49% |
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 | 16724412 |
| LOTUS | LTS0188535 |
| wikiData | Q77490162 |