Palmitic acid, [(hexadecyloxy)methyl]ethylene ester
| Internal ID | 79ded97a-2d72-4958-b706-127f4c10de50 |
| Taxonomy | Lipids and lipid-like molecules > Glycerolipids > Triradylcglycerols > Alkyldiacylglycerols |
| IUPAC Name | (2-hexadecanoyloxy-3-hexadecoxypropyl) hexadecanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCOCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCCOCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC |
| InChI | InChI=1S/C51H100O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-54-47-49(56-51(53)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)48-55-50(52)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h49H,4-48H2,1-3H3 |
| InChI Key | PPDBIVVWNXSKCW-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C51H100O5 |
| Molecular Weight | 793.30 g/mol |
| Exact Mass | 792.75707629 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 22.30 |
| Atomic LogP (AlogP) | 16.90 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 48 |
| Palmitic acid, [(hexadecyloxy)methyl]ethylene ester |
| (2-hexadecanoyloxy-3-hexadecoxypropyl) hexadecanoate |
| 1-O-Palmityl-2,3-dipalmitoyl-rac-glycerol |
| Hexadecanoic acid,1-[(hexadecyloxy)methyl]-1,2-ethanediyl ester (9CI) |
| 3-(Hexadecyloxy)propane-1,2-diyl dipalmitate |
| Chimyl dipalmitete |
| TG O-16:0_16:0_16:0 |
| 3-(hexadecyloxy)propane-1,2-diyl dihexadecanoate |
| 1,2-Propanediol, 3-(hexadecyloxy)-, dipalmitate |
| SCHEMBL2733330 |
| There are more than 10 synonyms. If you wish to see them all click here. |
![2D Structure of Palmitic acid, [(hexadecyloxy)methyl]ethylene ester](https://plantaedb.com/storage/docs/compounds/2023/11/palmitic-acid-hexadecyloxymethylethylene-ester.jpg "2D Structure of Palmitic acid, [(hexadecyloxy)methyl]ethylene ester")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9603 | 96.03% |
| Caco-2 | - | 0.7212 | 72.12% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7510 | 75.10% |
| OATP2B1 inhibitior | - | 0.8549 | 85.49% |
| OATP1B1 inhibitior | + | 0.8891 | 88.91% |
| OATP1B3 inhibitior | + | 0.9489 | 94.89% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9388 | 93.88% |
| P-glycoprotein inhibitior | + | 0.6384 | 63.84% |
| P-glycoprotein substrate | - | 0.8615 | 86.15% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.6131 | 61.31% |
| CYP2D6 substrate | - | 0.8668 | 86.68% |
| CYP3A4 inhibition | - | 0.8639 | 86.39% |
| CYP2C9 inhibition | - | 0.8902 | 89.02% |
| CYP2C19 inhibition | - | 0.8133 | 81.33% |
| CYP2D6 inhibition | - | 0.9227 | 92.27% |
| CYP1A2 inhibition | - | 0.8666 | 86.66% |
| CYP2C8 inhibition | - | 0.8408 | 84.08% |
| CYP inhibitory promiscuity | - | 0.9238 | 92.38% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6523 | 65.23% |
| Carcinogenicity (trinary) | Non-required | 0.5352 | 53.52% |
| Eye corrosion | - | 0.6820 | 68.20% |
| Eye irritation | - | 0.5000 | 50.00% |
| Skin irritation | - | 0.8955 | 89.55% |
| Skin corrosion | - | 0.9842 | 98.42% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4861 | 48.61% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5018 | 50.18% |
| skin sensitisation | - | 0.9474 | 94.74% |
| Respiratory toxicity | - | 0.9222 | 92.22% |
| Reproductive toxicity | - | 0.9333 | 93.33% |
| Mitochondrial toxicity | - | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.5979 | 59.79% |
| Acute Oral Toxicity (c) | III | 0.6999 | 69.99% |
| Estrogen receptor binding | + | 0.7103 | 71.03% |
| Androgen receptor binding | - | 0.8969 | 89.69% |
| Thyroid receptor binding | - | 0.6260 | 62.60% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.6453 | 64.53% |
| PPAR gamma | + | 0.5728 | 57.28% |
| Honey bee toxicity | - | 0.9651 | 96.51% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.7208 | 72.08% |
| Fish aquatic toxicity | + | 0.8998 | 89.98% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.42% | 99.17% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 95.85% | 85.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.52% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.76% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.35% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.72% | 92.50% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.14% | 95.17% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.64% | 98.03% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.20% | 92.08% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 85.39% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.05% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.76% | 91.19% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.50% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.21% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.85% | 94.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.19% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 247717 |
| LOTUS | LTS0272462 |
| wikiData | Q82027120 |