Xestoaminol C
| Internal ID | aeb8945b-6a70-4c09-9473-f9ec5bfd9ae7 |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Amines > Alkanolamines > 1,2-aminoalcohols |
| IUPAC Name | (2S,3R)-2-aminotetradecan-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H31NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)13(2)15/h13-14,16H,3-12,15H2,1-2H3/t13-,14+/m0/s1 |
| InChI Key | WMUMHAZHWIUBPN-UONOGXRCSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C14H31NO |
| Molecular Weight | 229.40 g/mol |
| Exact Mass | 229.240564612 g/mol |
| Topological Polar Surface Area (TPSA) | 46.30 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 3.62 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| (2S,3R)-2-aminotetradecan-3-ol |
| 1-deoxytetradecasphinganine |
| 1-deoxy-tetradecasphinganine |
| CHEBI:73882 |
| (2S,3R)-Xestoaminol C |
| CHEMBL448146 |
| SCHEMBL5271731 |
| WMUMHAZHWIUBPN-UONOGXRCSA-N |
| DTXSID001025435 |
| (2S,3R)-2-Amino-3-tetradecanol |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9863 | 98.63% |
| Caco-2 | + | 0.5827 | 58.27% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.7397 | 73.97% |
| OATP2B1 inhibitior | - | 0.8501 | 85.01% |
| OATP1B1 inhibitior | + | 0.9651 | 96.51% |
| OATP1B3 inhibitior | + | 0.9407 | 94.07% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8269 | 82.69% |
| P-glycoprotein inhibitior | - | 0.9370 | 93.70% |
| P-glycoprotein substrate | - | 0.8558 | 85.58% |
| CYP3A4 substrate | - | 0.7135 | 71.35% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.5000 | 50.00% |
| CYP3A4 inhibition | - | 0.9227 | 92.27% |
| CYP2C9 inhibition | - | 0.8971 | 89.71% |
| CYP2C19 inhibition | - | 0.8923 | 89.23% |
| CYP2D6 inhibition | - | 0.6910 | 69.10% |
| CYP1A2 inhibition | + | 0.6468 | 64.68% |
| CYP2C8 inhibition | - | 0.9782 | 97.82% |
| CYP inhibitory promiscuity | - | 0.8571 | 85.71% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.6609 | 66.09% |
| Eye corrosion | + | 0.5746 | 57.46% |
| Eye irritation | - | 0.7184 | 71.84% |
| Skin irritation | - | 0.6923 | 69.23% |
| Skin corrosion | - | 0.5000 | 50.00% |
| Ames mutagenesis | - | 0.9300 | 93.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7387 | 73.87% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5174 | 51.74% |
| skin sensitisation | - | 0.6388 | 63.88% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.7521 | 75.21% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6081 | 60.81% |
| Acute Oral Toxicity (c) | III | 0.7005 | 70.05% |
| Estrogen receptor binding | - | 0.6676 | 66.76% |
| Androgen receptor binding | - | 0.8810 | 88.10% |
| Thyroid receptor binding | + | 0.6930 | 69.30% |
| Glucocorticoid receptor binding | - | 0.5763 | 57.63% |
| Aromatase binding | - | 0.7720 | 77.20% |
| PPAR gamma | - | 0.7831 | 78.31% |
| Honey bee toxicity | - | 0.9943 | 99.43% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5598 | 55.98% |
| Fish aquatic toxicity | - | 0.5319 | 53.19% |
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 |
|---|---|---|---|---|
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 98.23% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 96.48% | 92.86% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.37% | 96.09% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 95.54% | 87.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.70% | 98.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.23% | 85.94% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 91.19% | 93.31% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.81% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.75% | 97.25% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 87.47% | 93.18% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.14% | 93.56% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.60% | 95.58% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.41% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.22% | 96.47% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.35% | 89.63% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.56% | 92.08% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.87% | 97.79% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.53% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.71% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.96% | 90.17% |
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 | 14756407 |
| LOTUS | LTS0112359 |
| wikiData | Q27144207 |