Phenyl 3-amino-5-nitrobenzoate
| Internal ID | 062cd2b9-0b53-4596-9727-7e05a6e44cd4 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | phenyl 3-amino-5-nitrobenzoate |
| SMILES (Canonical) | C1=CC=C(C=C1)OC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])N |
| SMILES (Isomeric) | C1=CC=C(C=C1)OC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])N |
| InChI | InChI=1S/C13H10N2O4/c14-10-6-9(7-11(8-10)15(17)18)13(16)19-12-4-2-1-3-5-12/h1-8H,14H2 |
| InChI Key | YBONOUQESZJOOF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H10N2O4 |
| Molecular Weight | 258.23 g/mol |
| Exact Mass | 258.06405680 g/mol |
| Topological Polar Surface Area (TPSA) | 98.10 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.40 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 55076-34-1 |
| DB-315098 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9724 | 97.24% |
| Caco-2 | - | 0.5626 | 56.26% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6381 | 63.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9066 | 90.66% |
| OATP1B3 inhibitior | + | 0.9378 | 93.78% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.9133 | 91.33% |
| P-glycoprotein substrate | - | 0.9528 | 95.28% |
| CYP3A4 substrate | - | 0.5261 | 52.61% |
| CYP2C9 substrate | - | 0.6127 | 61.27% |
| CYP2D6 substrate | - | 0.8182 | 81.82% |
| CYP3A4 inhibition | - | 0.6640 | 66.40% |
| CYP2C9 inhibition | - | 0.6101 | 61.01% |
| CYP2C19 inhibition | - | 0.5741 | 57.41% |
| CYP2D6 inhibition | - | 0.9301 | 93.01% |
| CYP1A2 inhibition | + | 0.5172 | 51.72% |
| CYP2C8 inhibition | - | 0.5753 | 57.53% |
| CYP inhibitory promiscuity | - | 0.5113 | 51.13% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5155 | 51.55% |
| Carcinogenicity (trinary) | Non-required | 0.4486 | 44.86% |
| Eye corrosion | - | 0.9534 | 95.34% |
| Eye irritation | + | 0.8729 | 87.29% |
| Skin irritation | - | 0.6572 | 65.72% |
| Skin corrosion | - | 0.9556 | 95.56% |
| Ames mutagenesis | + | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8310 | 83.10% |
| Micronuclear | + | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5773 | 57.73% |
| skin sensitisation | - | 0.8361 | 83.61% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.7931 | 79.31% |
| Nephrotoxicity | - | 0.5959 | 59.59% |
| Acute Oral Toxicity (c) | III | 0.6204 | 62.04% |
| Estrogen receptor binding | + | 0.9313 | 93.13% |
| Androgen receptor binding | - | 0.5196 | 51.96% |
| Thyroid receptor binding | + | 0.5776 | 57.76% |
| Glucocorticoid receptor binding | + | 0.6732 | 67.32% |
| Aromatase binding | + | 0.8406 | 84.06% |
| PPAR gamma | + | 0.8215 | 82.15% |
| Honey bee toxicity | - | 0.9253 | 92.53% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9885 | 98.85% |
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 | 97.32% | 86.33% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 91.23% | 93.81% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.76% | 95.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 88.23% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.22% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.61% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.04% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.14% | 98.75% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.91% | 94.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.76% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.02% | 98.95% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 80.36% | 95.48% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71438352 |
| LOTUS | LTS0197966 |
| wikiData | Q105345961 |