4-[(E)-2-nitroethenyl]benzene-1,2-diol
| Internal ID | dd2d7b05-e70c-42f0-a856-07e9a49a4b10 |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Catechols |
| IUPAC Name | 4-[(E)-2-nitroethenyl]benzene-1,2-diol |
| SMILES (Canonical) | C1=CC(=C(C=C1C=C[N+](=O)[O-])O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1/C=C/[N+](=O)[O-])O)O |
| InChI | InChI=1S/C8H7NO4/c10-7-2-1-6(5-8(7)11)3-4-9(12)13/h1-5,10-11H/b4-3+ |
| InChI Key | LLJASJHXECDHOM-ONEGZZNKSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C8H7NO4 |
| Molecular Weight | 181.15 g/mol |
| Exact Mass | 181.03750770 g/mol |
| Topological Polar Surface Area (TPSA) | 86.30 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.35 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 108074-44-8 |
| 4-[(E)-2-nitroethenyl]benzene-1,2-diol |
| 4-(2-nitrovinyl)benzene-1,2-diol |
| CHEMBL78224 |
| 89942-72-3 |
| 1,2-Benzenediol, 4-(2-nitroethenyl)- |
| 1,2-Dihydroxy-4-(nitroethenyl)benzene |
| SCHEMBL2052283 |
| SCHEMBL2052285 |
| LLJASJHXECDHOM-ONEGZZNKSA-N |
| There are more than 10 synonyms. If you wish to see them all click here. |
![2D Structure of 4-[(E)-2-nitroethenyl]benzene-1,2-diol](https://plantaedb.com/storage/docs/compounds/2023/11/4-e-2-nitroethenylbenzene-12-diol.jpg "2D Structure of 4-[(E)-2-nitroethenyl]benzene-1,2-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9254 | 92.54% |
| Caco-2 | + | 0.6007 | 60.07% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7178 | 71.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9498 | 94.98% |
| OATP1B3 inhibitior | + | 0.9492 | 94.92% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9083 | 90.83% |
| P-glycoprotein inhibitior | - | 0.9901 | 99.01% |
| P-glycoprotein substrate | - | 0.9903 | 99.03% |
| CYP3A4 substrate | - | 0.6618 | 66.18% |
| CYP2C9 substrate | - | 0.8069 | 80.69% |
| CYP2D6 substrate | - | 0.8396 | 83.96% |
| CYP3A4 inhibition | - | 0.6490 | 64.90% |
| CYP2C9 inhibition | - | 0.5973 | 59.73% |
| CYP2C19 inhibition | - | 0.8082 | 80.82% |
| CYP2D6 inhibition | - | 0.9151 | 91.51% |
| CYP1A2 inhibition | - | 0.6904 | 69.04% |
| CYP2C8 inhibition | - | 0.8357 | 83.57% |
| CYP inhibitory promiscuity | - | 0.5856 | 58.56% |
| UGT catelyzed | + | 0.6362 | 63.62% |
| Carcinogenicity (binary) | - | 0.6473 | 64.73% |
| Carcinogenicity (trinary) | Warning | 0.4943 | 49.43% |
| Eye corrosion | - | 0.9265 | 92.65% |
| Eye irritation | + | 0.9547 | 95.47% |
| Skin irritation | + | 0.6511 | 65.11% |
| Skin corrosion | - | 0.8953 | 89.53% |
| Ames mutagenesis | + | 0.5876 | 58.76% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8753 | 87.53% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.7399 | 73.99% |
| skin sensitisation | + | 0.5639 | 56.39% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.5748 | 57.48% |
| Nephrotoxicity | - | 0.6858 | 68.58% |
| Acute Oral Toxicity (c) | III | 0.6045 | 60.45% |
| Estrogen receptor binding | - | 0.7229 | 72.29% |
| Androgen receptor binding | + | 0.7831 | 78.31% |
| Thyroid receptor binding | - | 0.6024 | 60.24% |
| Glucocorticoid receptor binding | - | 0.6410 | 64.10% |
| Aromatase binding | - | 0.9139 | 91.39% |
| PPAR gamma | + | 0.5405 | 54.05% |
| Honey bee toxicity | - | 0.8862 | 88.62% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9363 | 93.63% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.70% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.91% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.72% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 91.80% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.86% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.64% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.14% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.99% | 89.00% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 81.97% | 80.78% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 81.76% | 93.81% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 81.40% | 96.12% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.80% | 90.00% |
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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| There are no matching plants. |
| PubChem | 6439158 |
| LOTUS | LTS0091420 |
| wikiData | Q105153535 |