(3-Hydroxy-1-methoxybutan-2-yl)imino-(3-hydroxyoct-1-enyl)-oxidoazanium
| Internal ID | 5741a021-5bf8-46a1-9f88-787eaa425d3f |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Amines > Tertiary amines > Trialkylamines |
| IUPAC Name | (3-hydroxy-1-methoxybutan-2-yl)imino-(3-hydroxyoct-1-enyl)-oxidoazanium |
| SMILES (Canonical) | CCCCCC(C=C[N+](=NC(COC)C(C)O)[O-])O |
| SMILES (Isomeric) | CCCCCC(C=C[N+](=NC(COC)C(C)O)[O-])O |
| InChI | InChI=1S/C13H26N2O4/c1-4-5-6-7-12(17)8-9-15(18)14-13(10-19-3)11(2)16/h8-9,11-13,16-17H,4-7,10H2,1-3H3 |
| InChI Key | GCPVNKGMEZZCJD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H26N2O4 |
| Molecular Weight | 274.36 g/mol |
| Exact Mass | 274.18925731 g/mol |
| Topological Polar Surface Area (TPSA) | 90.80 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.80 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8017 | 80.17% |
| Caco-2 | - | 0.5893 | 58.93% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5667 | 56.67% |
| OATP2B1 inhibitior | - | 0.8512 | 85.12% |
| OATP1B1 inhibitior | + | 0.8743 | 87.43% |
| OATP1B3 inhibitior | + | 0.9344 | 93.44% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.9418 | 94.18% |
| P-glycoprotein inhibitior | - | 0.9110 | 91.10% |
| P-glycoprotein substrate | - | 0.7838 | 78.38% |
| CYP3A4 substrate | + | 0.5337 | 53.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8486 | 84.86% |
| CYP3A4 inhibition | - | 0.6011 | 60.11% |
| CYP2C9 inhibition | - | 0.7442 | 74.42% |
| CYP2C19 inhibition | - | 0.7201 | 72.01% |
| CYP2D6 inhibition | - | 0.8527 | 85.27% |
| CYP1A2 inhibition | - | 0.7590 | 75.90% |
| CYP2C8 inhibition | - | 0.7781 | 77.81% |
| CYP inhibitory promiscuity | - | 0.9291 | 92.91% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.5300 | 53.00% |
| Carcinogenicity (trinary) | Danger | 0.6014 | 60.14% |
| Eye corrosion | - | 0.9662 | 96.62% |
| Eye irritation | - | 0.9831 | 98.31% |
| Skin irritation | - | 0.7658 | 76.58% |
| Skin corrosion | - | 0.9215 | 92.15% |
| Ames mutagenesis | - | 0.6254 | 62.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4786 | 47.86% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5926 | 59.26% |
| skin sensitisation | - | 0.8157 | 81.57% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6381 | 63.81% |
| Acute Oral Toxicity (c) | III | 0.6288 | 62.88% |
| Estrogen receptor binding | + | 0.6252 | 62.52% |
| Androgen receptor binding | - | 0.5888 | 58.88% |
| Thyroid receptor binding | + | 0.7107 | 71.07% |
| Glucocorticoid receptor binding | + | 0.6488 | 64.88% |
| Aromatase binding | - | 0.5198 | 51.98% |
| PPAR gamma | - | 0.7314 | 73.14% |
| Honey bee toxicity | - | 0.8818 | 88.18% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6614 | 66.14% |
| Fish aquatic toxicity | - | 0.5000 | 50.00% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.37% | 89.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.07% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 96.19% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.90% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.64% | 96.09% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 93.81% | 87.45% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 92.11% | 91.81% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.94% | 97.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.20% | 89.63% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 90.83% | 92.88% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.78% | 94.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.85% | 92.86% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 86.81% | 85.94% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.55% | 92.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.36% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.34% | 93.56% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 84.82% | 92.12% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.37% | 95.17% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 83.52% | 96.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.45% | 90.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.87% | 93.31% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.97% | 100.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.51% | 97.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.46% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.56% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.26% | 100.00% |
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 | 78073026 |
| LOTUS | LTS0209811 |
| wikiData | Q104167053 |