3-Methoxy-4-nitrosonaphthalen-1-ol
| Internal ID | 7ef079fa-19be-4618-916b-2a8a983e7a45 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthols and derivatives |
| IUPAC Name | 3-methoxy-4-nitrosonaphthalen-1-ol |
| SMILES (Canonical) | COC1=C(C2=CC=CC=C2C(=C1)O)N=O |
| SMILES (Isomeric) | COC1=C(C2=CC=CC=C2C(=C1)O)N=O |
| InChI | InChI=1S/C11H9NO3/c1-15-10-6-9(13)7-4-2-3-5-8(7)11(10)12-14/h2-6,13H,1H3 |
| InChI Key | DZTCHAJNDPAYIL-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H9NO3 |
| Molecular Weight | 203.19 g/mol |
| Exact Mass | 203.058243149 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.95 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| SCHEMBL29745940 |
| CHEBI:197573 |
| 3-methoxy-4-nitrosonaphthalen-1-ol |
| ((E)-2-methoxy-1,4 naphthoquinone-1-oxime |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.6092 | 60.92% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6478 | 64.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9288 | 92.88% |
| OATP1B3 inhibitior | + | 0.9651 | 96.51% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7593 | 75.93% |
| P-glycoprotein inhibitior | - | 0.9201 | 92.01% |
| P-glycoprotein substrate | - | 0.9585 | 95.85% |
| CYP3A4 substrate | - | 0.5231 | 52.31% |
| CYP2C9 substrate | - | 0.6165 | 61.65% |
| CYP2D6 substrate | + | 0.3909 | 39.09% |
| CYP3A4 inhibition | - | 0.6763 | 67.63% |
| CYP2C9 inhibition | - | 0.6303 | 63.03% |
| CYP2C19 inhibition | + | 0.7649 | 76.49% |
| CYP2D6 inhibition | - | 0.8705 | 87.05% |
| CYP1A2 inhibition | + | 0.8115 | 81.15% |
| CYP2C8 inhibition | - | 0.6650 | 66.50% |
| CYP inhibitory promiscuity | + | 0.7114 | 71.14% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.5171 | 51.71% |
| Carcinogenicity (trinary) | Warning | 0.5727 | 57.27% |
| Eye corrosion | - | 0.9818 | 98.18% |
| Eye irritation | + | 0.9282 | 92.82% |
| Skin irritation | - | 0.7698 | 76.98% |
| Skin corrosion | - | 0.9536 | 95.36% |
| Ames mutagenesis | + | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7319 | 73.19% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8722 | 87.22% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.4564 | 45.64% |
| Acute Oral Toxicity (c) | III | 0.7286 | 72.86% |
| Estrogen receptor binding | + | 0.8838 | 88.38% |
| Androgen receptor binding | + | 0.6575 | 65.75% |
| Thyroid receptor binding | + | 0.5242 | 52.42% |
| Glucocorticoid receptor binding | - | 0.4876 | 48.76% |
| Aromatase binding | + | 0.6439 | 64.39% |
| PPAR gamma | + | 0.6514 | 65.14% |
| Honey bee toxicity | - | 0.8964 | 89.64% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5351 | 53.51% |
| Fish aquatic toxicity | + | 0.9100 | 91.00% |
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 | 98.38% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.44% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 94.27% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.25% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.81% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.10% | 91.49% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.40% | 93.99% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.39% | 90.20% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.06% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.14% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.55% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.27% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102584435 |
| LOTUS | LTS0111317 |
| wikiData | Q75052756 |