(1-Carboxy-2-hydroxyethyl)imino-octyl-oxidoazanium
| Internal ID | 88569726-a66e-44c5-9576-179e7341db4b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Serine and derivatives |
| IUPAC Name | (1-carboxy-2-hydroxyethyl)imino-octyl-oxidoazanium |
| SMILES (Canonical) | CCCCCCCC[N+](=NC(CO)C(=O)O)[O-] |
| SMILES (Isomeric) | CCCCCCCC[N+](=NC(CO)C(=O)O)[O-] |
| InChI | InChI=1S/C11H22N2O4/c1-2-3-4-5-6-7-8-13(17)12-10(9-14)11(15)16/h10,14H,2-9H2,1H3,(H,15,16) |
| InChI Key | DJRZJAXSSOFCEE-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C11H22N2O4 |
| Molecular Weight | 246.30 g/mol |
| Exact Mass | 246.15795719 g/mol |
| Topological Polar Surface Area (TPSA) | 98.60 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.75 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6210 | 62.10% |
| Caco-2 | - | 0.6409 | 64.09% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4909 | 49.09% |
| OATP2B1 inhibitior | - | 0.8476 | 84.76% |
| OATP1B1 inhibitior | + | 0.8967 | 89.67% |
| OATP1B3 inhibitior | + | 0.9332 | 93.32% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8952 | 89.52% |
| P-glycoprotein inhibitior | - | 0.9471 | 94.71% |
| P-glycoprotein substrate | - | 0.9242 | 92.42% |
| CYP3A4 substrate | - | 0.6117 | 61.17% |
| CYP2C9 substrate | - | 0.5928 | 59.28% |
| CYP2D6 substrate | - | 0.8889 | 88.89% |
| CYP3A4 inhibition | - | 0.9561 | 95.61% |
| CYP2C9 inhibition | - | 0.7748 | 77.48% |
| CYP2C19 inhibition | - | 0.7682 | 76.82% |
| CYP2D6 inhibition | - | 0.8385 | 83.85% |
| CYP1A2 inhibition | - | 0.7588 | 75.88% |
| CYP2C8 inhibition | - | 0.8816 | 88.16% |
| CYP inhibitory promiscuity | - | 0.9619 | 96.19% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.5700 | 57.00% |
| Carcinogenicity (trinary) | Danger | 0.5406 | 54.06% |
| Eye corrosion | - | 0.9622 | 96.22% |
| Eye irritation | - | 0.6716 | 67.16% |
| Skin irritation | - | 0.7547 | 75.47% |
| Skin corrosion | - | 0.9370 | 93.70% |
| Ames mutagenesis | + | 0.5130 | 51.30% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5443 | 54.43% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5085 | 50.85% |
| skin sensitisation | - | 0.8333 | 83.33% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.5719 | 57.19% |
| Acute Oral Toxicity (c) | III | 0.6761 | 67.61% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.5273 | 52.73% |
| Thyroid receptor binding | + | 0.5824 | 58.24% |
| Glucocorticoid receptor binding | - | 0.6273 | 62.73% |
| Aromatase binding | - | 0.5897 | 58.97% |
| PPAR gamma | + | 0.8067 | 80.67% |
| Honey bee toxicity | - | 0.9785 | 97.85% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5137 | 51.37% |
| Fish aquatic toxicity | + | 0.7252 | 72.52% |
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 | 95.83% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.34% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.38% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.22% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.32% | 92.86% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 90.92% | 85.94% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.85% | 93.56% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.61% | 91.81% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.58% | 96.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.69% | 92.08% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.32% | 96.47% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.59% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.57% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.05% | 83.82% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.41% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.09% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 78117848 |
| LOTUS | LTS0274000 |
| wikiData | Q103818447 |