4-Hydroxy-3-nitrosobenzaldehyde
| Internal ID | 23aec1ae-ccb8-4103-8b7e-a95f855cb367 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzaldehydes > Hydroxybenzaldehydes |
| IUPAC Name | 4-hydroxy-3-nitrosobenzaldehyde |
| SMILES (Canonical) | C1=CC(=C(C=C1C=O)N=O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1C=O)N=O)O |
| InChI | InChI=1S/C7H5NO3/c9-4-5-1-2-7(10)6(3-5)8-11/h1-4,10H |
| InChI Key | MALRSNNIMCSHEP-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C7H5NO3 |
| Molecular Weight | 151.12 g/mol |
| Exact Mass | 151.026943022 g/mol |
| Topological Polar Surface Area (TPSA) | 66.70 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.60 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 57350-38-6 |
| SCHEMBL10067071 |
| DTXSID30276610 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | + | 0.9163 | 91.63% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8410 | 84.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9352 | 93.52% |
| OATP1B3 inhibitior | + | 0.9581 | 95.81% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9618 | 96.18% |
| P-glycoprotein inhibitior | - | 0.9881 | 98.81% |
| P-glycoprotein substrate | - | 0.9895 | 98.95% |
| CYP3A4 substrate | - | 0.7368 | 73.68% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.7929 | 79.29% |
| CYP3A4 inhibition | - | 0.9125 | 91.25% |
| CYP2C9 inhibition | - | 0.8535 | 85.35% |
| CYP2C19 inhibition | - | 0.6619 | 66.19% |
| CYP2D6 inhibition | - | 0.8748 | 87.48% |
| CYP1A2 inhibition | - | 0.6294 | 62.94% |
| CYP2C8 inhibition | - | 0.9244 | 92.44% |
| CYP inhibitory promiscuity | - | 0.9205 | 92.05% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | + | 0.5075 | 50.75% |
| Carcinogenicity (trinary) | Warning | 0.5420 | 54.20% |
| Eye corrosion | - | 0.9376 | 93.76% |
| Eye irritation | + | 0.9960 | 99.60% |
| Skin irritation | + | 0.6025 | 60.25% |
| Skin corrosion | - | 0.9410 | 94.10% |
| Ames mutagenesis | + | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8469 | 84.69% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.7412 | 74.12% |
| skin sensitisation | - | 0.5603 | 56.03% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.6545 | 65.45% |
| Nephrotoxicity | + | 0.5684 | 56.84% |
| Acute Oral Toxicity (c) | III | 0.7601 | 76.01% |
| Estrogen receptor binding | - | 0.8386 | 83.86% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.6185 | 61.85% |
| Glucocorticoid receptor binding | - | 0.7852 | 78.52% |
| Aromatase binding | - | 0.6304 | 63.04% |
| PPAR gamma | - | 0.5874 | 58.74% |
| Honey bee toxicity | - | 0.9138 | 91.38% |
| Biodegradation | + | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.8671 | 86.71% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.07% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.78% | 91.11% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 97.16% | 98.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.07% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 91.82% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.29% | 99.15% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 82.90% | 96.12% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.66% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.43% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 171225 |
| LOTUS | LTS0151560 |
| wikiData | Q82007210 |