2-[(3S)-3-acetyloxyhexadecanoyl]oxyethyl-trimethylazanium
| Internal ID | 6967caae-f85a-404b-9c51-2556dd293f13 |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Quaternary ammonium salts > Cholines > Acyl cholines |
| IUPAC Name | 2-[(3S)-3-acetyloxyhexadecanoyl]oxyethyl-trimethylazanium |
| SMILES (Canonical) | CCCCCCCCCCCCCC(CC(=O)OCC[N+](C)(C)C)OC(=O)C |
| SMILES (Isomeric) | CCCCCCCCCCCCC[C@@H](CC(=O)OCC[N+](C)(C)C)OC(=O)C |
| InChI | InChI=1S/C23H46NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-22(28-21(2)25)20-23(26)27-19-18-24(3,4)5/h22H,6-20H2,1-5H3/q+1/t22-/m0/s1 |
| InChI Key | VUOLFEKUUQKXLR-QFIPXVFZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H46NO4+ |
| Molecular Weight | 400.60 g/mol |
| Exact Mass | 400.34268395 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 5.26 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
![2D Structure of 2-[(3S)-3-acetyloxyhexadecanoyl]oxyethyl-trimethylazanium](https://plantaedb.com/storage/docs/compounds/2023/11/2-3s-3-acetyloxyhexadecanoyloxyethyl-trimethylazanium.jpg "2D Structure of 2-[(3S)-3-acetyloxyhexadecanoyl]oxyethyl-trimethylazanium")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9655 | 96.55% |
| Caco-2 | + | 0.5997 | 59.97% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.5082 | 50.82% |
| OATP2B1 inhibitior | - | 0.8535 | 85.35% |
| OATP1B1 inhibitior | + | 0.9444 | 94.44% |
| OATP1B3 inhibitior | + | 0.9428 | 94.28% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.7696 | 76.96% |
| P-glycoprotein inhibitior | - | 0.5235 | 52.35% |
| P-glycoprotein substrate | - | 0.7470 | 74.70% |
| CYP3A4 substrate | + | 0.5556 | 55.56% |
| CYP2C9 substrate | - | 0.8075 | 80.75% |
| CYP2D6 substrate | - | 0.8150 | 81.50% |
| CYP3A4 inhibition | - | 0.8778 | 87.78% |
| CYP2C9 inhibition | - | 0.9424 | 94.24% |
| CYP2C19 inhibition | - | 0.9146 | 91.46% |
| CYP2D6 inhibition | - | 0.8725 | 87.25% |
| CYP1A2 inhibition | - | 0.9007 | 90.07% |
| CYP2C8 inhibition | - | 0.7049 | 70.49% |
| CYP inhibitory promiscuity | - | 0.9527 | 95.27% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6023 | 60.23% |
| Carcinogenicity (trinary) | Non-required | 0.6133 | 61.33% |
| Eye corrosion | - | 0.8836 | 88.36% |
| Eye irritation | + | 0.7134 | 71.34% |
| Skin irritation | - | 0.8091 | 80.91% |
| Skin corrosion | - | 0.9236 | 92.36% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5094 | 50.94% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.8342 | 83.42% |
| skin sensitisation | - | 0.8526 | 85.26% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.7139 | 71.39% |
| Acute Oral Toxicity (c) | III | 0.7154 | 71.54% |
| Estrogen receptor binding | - | 0.5604 | 56.04% |
| Androgen receptor binding | - | 0.6267 | 62.67% |
| Thyroid receptor binding | - | 0.5184 | 51.84% |
| Glucocorticoid receptor binding | - | 0.5072 | 50.72% |
| Aromatase binding | - | 0.5638 | 56.38% |
| PPAR gamma | - | 0.5965 | 59.65% |
| Honey bee toxicity | - | 0.9667 | 96.67% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.6902 | 69.02% |
| Fish aquatic toxicity | - | 0.4399 | 43.99% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.08% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.54% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.00% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.33% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.29% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.85% | 96.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.60% | 92.08% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.40% | 92.86% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.52% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.42% | 94.45% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.88% | 91.81% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.97% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.85% | 94.73% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 82.51% | 90.24% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.06% | 92.50% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.73% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.32% | 94.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.12% | 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 | 119453 |
| LOTUS | LTS0228173 |
| wikiData | Q105297342 |