3-(2-Methoxyhexadec-4-enoxy)propane-1,2-diol
| Internal ID | 2a30a090-ce32-4c0d-9fb0-0a7f75ed094a |
| Taxonomy | Lipids and lipid-like molecules > Glycerolipids > Monoradylglycerols > Monoalkylglycerols |
| IUPAC Name | 3-(2-methoxyhexadec-4-enoxy)propane-1,2-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20(23-2)18-24-17-19(22)16-21/h13-14,19-22H,3-12,15-18H2,1-2H3 |
| InChI Key | VFDINTHTYMZZND-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H40O4 |
| Molecular Weight | 344.50 g/mol |
| Exact Mass | 344.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.24 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8956 | 89.56% |
| Caco-2 | + | 0.5772 | 57.72% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6304 | 63.04% |
| OATP2B1 inhibitior | - | 0.8537 | 85.37% |
| OATP1B1 inhibitior | + | 0.8260 | 82.60% |
| OATP1B3 inhibitior | + | 0.9338 | 93.38% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6791 | 67.91% |
| BSEP inhibitior | - | 0.6481 | 64.81% |
| P-glycoprotein inhibitior | - | 0.7560 | 75.60% |
| P-glycoprotein substrate | - | 0.8461 | 84.61% |
| CYP3A4 substrate | + | 0.5179 | 51.79% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7698 | 76.98% |
| CYP3A4 inhibition | - | 0.8267 | 82.67% |
| CYP2C9 inhibition | - | 0.8885 | 88.85% |
| CYP2C19 inhibition | - | 0.8550 | 85.50% |
| CYP2D6 inhibition | - | 0.9005 | 90.05% |
| CYP1A2 inhibition | - | 0.7414 | 74.14% |
| CYP2C8 inhibition | - | 0.8084 | 80.84% |
| CYP inhibitory promiscuity | - | 0.9630 | 96.30% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.7675 | 76.75% |
| Eye corrosion | - | 0.9780 | 97.80% |
| Eye irritation | - | 0.7182 | 71.82% |
| Skin irritation | - | 0.8725 | 87.25% |
| Skin corrosion | - | 0.9813 | 98.13% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7851 | 78.51% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7075 | 70.75% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.8778 | 87.78% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7057 | 70.57% |
| Acute Oral Toxicity (c) | III | 0.4996 | 49.96% |
| Estrogen receptor binding | - | 0.5219 | 52.19% |
| Androgen receptor binding | - | 0.6604 | 66.04% |
| Thyroid receptor binding | + | 0.5872 | 58.72% |
| Glucocorticoid receptor binding | - | 0.4925 | 49.25% |
| Aromatase binding | - | 0.6888 | 68.88% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9286 | 92.86% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5244 | 52.44% |
| Fish aquatic toxicity | - | 0.4937 | 49.37% |
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 | 98.44% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.34% | 99.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 96.04% | 92.86% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.58% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.40% | 96.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 91.21% | 93.31% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 90.38% | 85.94% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 88.63% | 91.81% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.48% | 89.63% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 88.36% | 87.45% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.82% | 92.88% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.65% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.45% | 96.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.21% | 92.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.72% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.28% | 96.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.73% | 97.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.44% | 94.73% |
| CHEMBL240 | Q12809 | HERG | 82.65% | 89.76% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.46% | 93.56% |
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 | 54388769 |
| LOTUS | LTS0094631 |
| wikiData | Q105285145 |