1,2-Propanediol, 3-[(2-methoxyhexadecyl)oxy]-
| Internal ID | ae1aac6e-555f-4ab4-b781-b119b8cb034c |
| Taxonomy | Lipids and lipid-like molecules > Glycerolipids > Monoradylglycerols > Monoalkylglycerols |
| IUPAC Name | 3-(2-methoxyhexadecoxy)propane-1,2-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20(23-2)18-24-17-19(22)16-21/h19-22H,3-18H2,1-2H3 |
| InChI Key | LMVRXHKEYGPTCX-UHFFFAOYSA-N |
| Popularity | 2 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 | 5.90 |
| Atomic LogP (AlogP) | 4.46 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 19 |
| 16725-32-9 |
| SCHEMBL7744259 |
| DTXSID50432675 |
| 1-O-(2-methoxyhexadecyl) glycerol |
![2D Structure of 1,2-Propanediol, 3-[(2-methoxyhexadecyl)oxy]-](https://plantaedb.com/storage/docs/compounds/2023/11/12-propanediol-3-2-methoxyhexadecyloxy-.jpg "2D Structure of 1,2-Propanediol, 3-[(2-methoxyhexadecyl)oxy]-")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8750 | 87.50% |
| Caco-2 | + | 0.5320 | 53.20% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6151 | 61.51% |
| OATP2B1 inhibitior | - | 0.8525 | 85.25% |
| OATP1B1 inhibitior | + | 0.9317 | 93.17% |
| OATP1B3 inhibitior | + | 0.9369 | 93.69% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7041 | 70.41% |
| BSEP inhibitior | - | 0.7671 | 76.71% |
| P-glycoprotein inhibitior | - | 0.8065 | 80.65% |
| P-glycoprotein substrate | - | 0.7838 | 78.38% |
| CYP3A4 substrate | - | 0.5273 | 52.73% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7429 | 74.29% |
| CYP3A4 inhibition | - | 0.8573 | 85.73% |
| CYP2C9 inhibition | - | 0.8820 | 88.20% |
| CYP2C19 inhibition | - | 0.8577 | 85.77% |
| CYP2D6 inhibition | - | 0.9149 | 91.49% |
| CYP1A2 inhibition | - | 0.7761 | 77.61% |
| CYP2C8 inhibition | - | 0.9288 | 92.88% |
| CYP inhibitory promiscuity | - | 0.9749 | 97.49% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.7587 | 75.87% |
| Eye corrosion | - | 0.9772 | 97.72% |
| Eye irritation | - | 0.5915 | 59.15% |
| Skin irritation | - | 0.9110 | 91.10% |
| Skin corrosion | - | 0.9864 | 98.64% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5678 | 56.78% |
| skin sensitisation | - | 0.7252 | 72.52% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.8556 | 85.56% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.4930 | 49.30% |
| Acute Oral Toxicity (c) | III | 0.5379 | 53.79% |
| Estrogen receptor binding | - | 0.6877 | 68.77% |
| Androgen receptor binding | - | 0.7586 | 75.86% |
| Thyroid receptor binding | + | 0.5962 | 59.62% |
| Glucocorticoid receptor binding | - | 0.6217 | 62.17% |
| Aromatase binding | - | 0.6901 | 69.01% |
| PPAR gamma | - | 0.6148 | 61.48% |
| Honey bee toxicity | - | 0.9392 | 93.92% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5558 | 55.58% |
| Fish aquatic toxicity | - | 0.6968 | 69.68% |
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 | 98.08% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.91% | 92.86% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.07% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.67% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.13% | 99.17% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 91.22% | 91.81% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 90.73% | 87.45% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 90.46% | 93.31% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.93% | 92.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.31% | 100.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 86.65% | 85.94% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.96% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.51% | 94.73% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.71% | 92.88% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.75% | 96.95% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.59% | 92.68% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.51% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.10% | 97.79% |
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 | 9906240 |
| LOTUS | LTS0105446 |
| wikiData | Q82246776 |