(2S,3R)-2-Acetamido-3-hydroxyoctadecyl acetate
| Internal ID | e4ff90cd-d989-4b47-a1ea-54ef825d640d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > Acetamides |
| IUPAC Name | [(2S,3R)-2-acetamido-3-hydroxyoctadecyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H43NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)21(23-19(2)24)18-27-20(3)25/h21-22,26H,4-18H2,1-3H3,(H,23,24)/t21-,22+/m0/s1 |
| InChI Key | IJUQYYAQRYPAMG-FCHUYYIVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H43NO4 |
| Molecular Weight | 385.60 g/mol |
| Exact Mass | 385.31920885 g/mol |
| Topological Polar Surface Area (TPSA) | 75.60 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 4.90 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 18 |
| CHEBI:188764 |
| (2S,3R)-2-Acetamido-3-hydroxyoctadecyl acetate |
| [(2S,3R)-2-acetamido-3-hydroxyoctadecyl] acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8932 | 89.32% |
| Caco-2 | - | 0.5861 | 58.61% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8732 | 87.32% |
| OATP2B1 inhibitior | - | 0.8519 | 85.19% |
| OATP1B1 inhibitior | + | 0.9315 | 93.15% |
| OATP1B3 inhibitior | + | 0.9295 | 92.95% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6732 | 67.32% |
| P-glycoprotein inhibitior | - | 0.6719 | 67.19% |
| P-glycoprotein substrate | - | 0.6102 | 61.02% |
| CYP3A4 substrate | + | 0.5126 | 51.26% |
| CYP2C9 substrate | - | 0.6124 | 61.24% |
| CYP2D6 substrate | - | 0.8391 | 83.91% |
| CYP3A4 inhibition | - | 0.6162 | 61.62% |
| CYP2C9 inhibition | - | 0.8337 | 83.37% |
| CYP2C19 inhibition | - | 0.8164 | 81.64% |
| CYP2D6 inhibition | - | 0.8384 | 83.84% |
| CYP1A2 inhibition | - | 0.7859 | 78.59% |
| CYP2C8 inhibition | - | 0.9599 | 95.99% |
| CYP inhibitory promiscuity | - | 0.8331 | 83.31% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6607 | 66.07% |
| Eye corrosion | - | 0.9834 | 98.34% |
| Eye irritation | - | 0.7431 | 74.31% |
| Skin irritation | - | 0.9035 | 90.35% |
| Skin corrosion | - | 0.9816 | 98.16% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4535 | 45.35% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.5272 | 52.72% |
| skin sensitisation | - | 0.9460 | 94.60% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | - | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.7760 | 77.60% |
| Acute Oral Toxicity (c) | III | 0.6869 | 68.69% |
| Estrogen receptor binding | - | 0.5830 | 58.30% |
| Androgen receptor binding | - | 0.8459 | 84.59% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.5634 | 56.34% |
| Aromatase binding | - | 0.7297 | 72.97% |
| PPAR gamma | + | 0.5749 | 57.49% |
| Honey bee toxicity | - | 0.9593 | 95.93% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6115 | 61.15% |
| Fish aquatic toxicity | + | 0.8154 | 81.54% |
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 | 98.36% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 97.54% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.87% | 96.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 96.17% | 92.86% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.00% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.86% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.18% | 83.82% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.59% | 93.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.76% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.89% | 94.45% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.23% | 98.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.92% | 91.11% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.97% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.19% | 91.81% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.99% | 94.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.49% | 94.73% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.03% | 92.08% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.79% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.72% | 89.34% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.71% | 96.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.60% | 100.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.59% | 92.29% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.21% | 96.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.15% | 96.90% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.14% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.70% | 90.17% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 80.62% | 85.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 45101393 |
| LOTUS | LTS0053544 |
| wikiData | Q105114146 |