3-(1-Methoxyhexadecoxy)propane-1,2-diol
| Internal ID | d9b27882-5149-41cd-a797-e396682aae8b |
| Taxonomy | Lipids and lipid-like molecules > Glycerolipids |
| IUPAC Name | 3-(1-methoxyhexadecoxy)propane-1,2-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23-2)24-18-19(22)17-21/h19-22H,3-18H2,1-2H3 |
| InChI Key | RWTDXNLHQUZQFU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H42O4 |
| Molecular Weight | 346.50 g/mol |
| Exact Mass | 346.30830982 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 4.81 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 19 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8846 | 88.46% |
| Caco-2 | + | 0.5617 | 56.17% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7168 | 71.68% |
| OATP2B1 inhibitior | - | 0.8519 | 85.19% |
| OATP1B1 inhibitior | + | 0.9308 | 93.08% |
| OATP1B3 inhibitior | + | 0.9367 | 93.67% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8034 | 80.34% |
| P-glycoprotein inhibitior | - | 0.7597 | 75.97% |
| P-glycoprotein substrate | - | 0.7914 | 79.14% |
| CYP3A4 substrate | - | 0.5390 | 53.90% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7897 | 78.97% |
| CYP3A4 inhibition | - | 0.8480 | 84.80% |
| CYP2C9 inhibition | - | 0.8970 | 89.70% |
| CYP2C19 inhibition | - | 0.8780 | 87.80% |
| CYP2D6 inhibition | - | 0.9244 | 92.44% |
| CYP1A2 inhibition | - | 0.8032 | 80.32% |
| CYP2C8 inhibition | - | 0.9259 | 92.59% |
| CYP inhibitory promiscuity | - | 0.9655 | 96.55% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.7513 | 75.13% |
| Eye corrosion | - | 0.9829 | 98.29% |
| Eye irritation | - | 0.6313 | 63.13% |
| Skin irritation | - | 0.9308 | 93.08% |
| Skin corrosion | - | 0.9852 | 98.52% |
| Ames mutagenesis | - | 0.9237 | 92.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4740 | 47.40% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.6553 | 65.53% |
| skin sensitisation | - | 0.8851 | 88.51% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.8778 | 87.78% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5163 | 51.63% |
| Acute Oral Toxicity (c) | III | 0.5600 | 56.00% |
| Estrogen receptor binding | - | 0.7127 | 71.27% |
| Androgen receptor binding | - | 0.7784 | 77.84% |
| Thyroid receptor binding | + | 0.5217 | 52.17% |
| Glucocorticoid receptor binding | - | 0.6244 | 62.44% |
| Aromatase binding | - | 0.7042 | 70.42% |
| PPAR gamma | - | 0.5395 | 53.95% |
| Honey bee toxicity | - | 0.9555 | 95.55% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.5358 | 53.58% |
| 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 |
|---|---|---|---|---|
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 98.19% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.42% | 96.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.39% | 92.86% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 94.73% | 91.81% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.56% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.92% | 99.17% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 92.78% | 87.45% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.57% | 92.08% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 90.03% | 93.31% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.98% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.42% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.68% | 94.45% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.43% | 92.88% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.50% | 96.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.69% | 89.63% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 87076969 |
| LOTUS | LTS0267529 |
| wikiData | Q105246740 |