Methyl 3-(4-hydroxy-3,5-dinitrophenyl)propanoate
| Internal ID | c2a18371-687f-4488-a5ca-ee5c36291e6a |
| Taxonomy | Benzenoids > Phenols > Nitrophenols > Dinitrophenols |
| IUPAC Name | methyl 3-(4-hydroxy-3,5-dinitrophenyl)propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H10N2O7/c1-19-9(13)3-2-6-4-7(11(15)16)10(14)8(5-6)12(17)18/h4-5,14H,2-3H2,1H3 |
| InChI Key | DQLWOAONCUINLZ-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C10H10N2O7 |
| Molecular Weight | 270.20 g/mol |
| Exact Mass | 270.04880066 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.31 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| methyl 3-(4-hydroxy-3,5-dinitrophenyl)propanoate |
| CHEBI:223839 |
| AKOS024333622 |
| METHYL 3,5-DINITRO-4-HYDROXYHYDROCINNAMATE |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8936 | 89.36% |
| Caco-2 | - | 0.5413 | 54.13% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6970 | 69.70% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.6929 | 69.29% |
| OATP1B3 inhibitior | + | 0.9340 | 93.40% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.6439 | 64.39% |
| P-glycoprotein inhibitior | - | 0.9480 | 94.80% |
| P-glycoprotein substrate | - | 0.8359 | 83.59% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8006 | 80.06% |
| CYP2D6 substrate | - | 0.8705 | 87.05% |
| CYP3A4 inhibition | - | 0.8251 | 82.51% |
| CYP2C9 inhibition | - | 0.6594 | 65.94% |
| CYP2C19 inhibition | - | 0.5651 | 56.51% |
| CYP2D6 inhibition | - | 0.8673 | 86.73% |
| CYP1A2 inhibition | + | 0.5350 | 53.50% |
| CYP2C8 inhibition | - | 0.5669 | 56.69% |
| CYP inhibitory promiscuity | - | 0.6519 | 65.19% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.5551 | 55.51% |
| Carcinogenicity (trinary) | Non-required | 0.5753 | 57.53% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | + | 0.7886 | 78.86% |
| Skin irritation | - | 0.7608 | 76.08% |
| Skin corrosion | - | 0.9172 | 91.72% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7165 | 71.65% |
| Micronuclear | + | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.6220 | 62.20% |
| skin sensitisation | - | 0.8776 | 87.76% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | - | 0.7336 | 73.36% |
| Nephrotoxicity | - | 0.7449 | 74.49% |
| Acute Oral Toxicity (c) | III | 0.5649 | 56.49% |
| Estrogen receptor binding | + | 0.6454 | 64.54% |
| Androgen receptor binding | + | 0.6729 | 67.29% |
| Thyroid receptor binding | + | 0.6913 | 69.13% |
| Glucocorticoid receptor binding | + | 0.8140 | 81.40% |
| Aromatase binding | - | 0.7436 | 74.36% |
| PPAR gamma | + | 0.7394 | 73.94% |
| Honey bee toxicity | - | 0.9499 | 94.99% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9308 | 93.08% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.72% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.57% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.43% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.47% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.69% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.89% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.02% | 94.45% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.55% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.00% | 94.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.17% | 90.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.13% | 86.92% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.09% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 4571457 |
| LOTUS | LTS0260517 |
| wikiData | Q77573152 |