Hydroxyimino-(14-methylpentadecyl)-oxidoazanium
| Internal ID | 1553c2a3-f658-44cb-9794-6865cff4de50 |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Amines > Tertiary amines > Trialkylamines |
| IUPAC Name | hydroxyimino-(14-methylpentadecyl)-oxidoazanium |
| SMILES (Canonical) | CC(C)CCCCCCCCCCCCC[N+](=NO)[O-] |
| SMILES (Isomeric) | CC(C)CCCCCCCCCCCCC[N+](=NO)[O-] |
| InChI | InChI=1S/C16H34N2O2/c1-16(2)14-12-10-8-6-4-3-5-7-9-11-13-15-18(20)17-19/h16,19H,3-15H2,1-2H3 |
| InChI Key | UREIVUFPWSKDFO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H34N2O2 |
| Molecular Weight | 286.45 g/mol |
| Exact Mass | 286.262028332 g/mol |
| Topological Polar Surface Area (TPSA) | 61.30 Ų |
| XlogP | 7.30 |
| Atomic LogP (AlogP) | 5.68 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7628 | 76.28% |
| Caco-2 | + | 0.6056 | 60.56% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6161 | 61.61% |
| OATP2B1 inhibitior | - | 0.8507 | 85.07% |
| OATP1B1 inhibitior | + | 0.9630 | 96.30% |
| OATP1B3 inhibitior | + | 0.9378 | 93.78% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.6247 | 62.47% |
| P-glycoprotein inhibitior | - | 0.8856 | 88.56% |
| P-glycoprotein substrate | - | 0.8631 | 86.31% |
| CYP3A4 substrate | - | 0.5938 | 59.38% |
| CYP2C9 substrate | - | 0.6048 | 60.48% |
| CYP2D6 substrate | - | 0.8333 | 83.33% |
| CYP3A4 inhibition | - | 0.9607 | 96.07% |
| CYP2C9 inhibition | - | 0.8081 | 80.81% |
| CYP2C19 inhibition | - | 0.7700 | 77.00% |
| CYP2D6 inhibition | - | 0.8758 | 87.58% |
| CYP1A2 inhibition | - | 0.8255 | 82.55% |
| CYP2C8 inhibition | - | 0.9795 | 97.95% |
| CYP inhibitory promiscuity | - | 0.9729 | 97.29% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | + | 0.6500 | 65.00% |
| Carcinogenicity (trinary) | Danger | 0.4835 | 48.35% |
| Eye corrosion | - | 0.9049 | 90.49% |
| Eye irritation | - | 0.8104 | 81.04% |
| Skin irritation | - | 0.6943 | 69.43% |
| Skin corrosion | - | 0.8605 | 86.05% |
| Ames mutagenesis | - | 0.5470 | 54.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4690 | 46.90% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.7546 | 75.46% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.6283 | 62.83% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.4647 | 46.47% |
| Acute Oral Toxicity (c) | III | 0.7569 | 75.69% |
| Estrogen receptor binding | + | 0.5479 | 54.79% |
| Androgen receptor binding | - | 0.8532 | 85.32% |
| Thyroid receptor binding | + | 0.7369 | 73.69% |
| Glucocorticoid receptor binding | + | 0.5493 | 54.93% |
| Aromatase binding | - | 0.6372 | 63.72% |
| PPAR gamma | + | 0.6143 | 61.43% |
| Honey bee toxicity | - | 0.9553 | 95.53% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6463 | 64.63% |
| Fish aquatic toxicity | - | 0.3919 | 39.19% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 92.96% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.63% | 96.09% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 91.27% | 87.45% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.28% | 97.29% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.78% | 92.88% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.84% | 93.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.63% | 92.86% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.61% | 99.17% |
| CHEMBL3837 | P07711 | Cathepsin L | 81.78% | 96.61% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 81.61% | 97.29% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.71% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 136248810 |
| LOTUS | LTS0158619 |
| wikiData | Q75064584 |