(2-Pentadecyl-1,3-dioxolan-4-yl)methyl palmitate
| Internal ID | 99c24101-ab09-4867-b32e-10039f6223c8 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | (2-pentadecyl-1,3-dioxolan-4-yl)methyl hexadecanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCC1OCC(O1)COC(=O)CCCCCCCCCCCCCCC |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCC1OCC(O1)COC(=O)CCCCCCCCCCCCCCC |
| InChI | InChI=1S/C35H68O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)37-31-33-32-38-35(39-33)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,35H,3-32H2,1-2H3 |
| InChI Key | AVXDNDYYTSRSJJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H68O4 |
| Molecular Weight | 552.90 g/mol |
| Exact Mass | 552.51176065 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 14.90 |
| Atomic LogP (AlogP) | 11.23 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 30 |
| Hexadecanoic acid, (2-pentadecyl-1,3-dioxolan-4-yl)methyl ester |
| (2-Pentadecyl-1,3-dioxolan-4-yl)methyl palmitate |
| AVXDNDYYTSRSJJ-UHFFFAOYSA-N |
| DTXSID901016065 |
| (2-Pentadecyl-1,3-dioxolan-4-yl)methyl palmitate # |
| Hexadecanoic acid (2-pentadecyl-1,3-dioxolan-4-yl)methyl ester |
| Hexadecanoic acid(2-pentadecyl-1,3-dioxolan-4-yl)methyl ester |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9696 | 96.96% |
| Caco-2 | - | 0.7101 | 71.01% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.6837 | 68.37% |
| OATP2B1 inhibitior | - | 0.8532 | 85.32% |
| OATP1B1 inhibitior | + | 0.9193 | 91.93% |
| OATP1B3 inhibitior | + | 0.9418 | 94.18% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.8257 | 82.57% |
| P-glycoprotein inhibitior | - | 0.4536 | 45.36% |
| P-glycoprotein substrate | - | 0.7989 | 79.89% |
| CYP3A4 substrate | + | 0.5325 | 53.25% |
| CYP2C9 substrate | - | 0.7939 | 79.39% |
| CYP2D6 substrate | - | 0.8854 | 88.54% |
| CYP3A4 inhibition | - | 0.8109 | 81.09% |
| CYP2C9 inhibition | - | 0.7990 | 79.90% |
| CYP2C19 inhibition | - | 0.7481 | 74.81% |
| CYP2D6 inhibition | - | 0.8871 | 88.71% |
| CYP1A2 inhibition | - | 0.7348 | 73.48% |
| CYP2C8 inhibition | - | 0.8159 | 81.59% |
| CYP inhibitory promiscuity | - | 0.7101 | 71.01% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5651 | 56.51% |
| Eye corrosion | - | 0.8945 | 89.45% |
| Eye irritation | + | 0.5928 | 59.28% |
| Skin irritation | - | 0.7907 | 79.07% |
| Skin corrosion | - | 0.9450 | 94.50% |
| Ames mutagenesis | - | 0.6791 | 67.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4790 | 47.90% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.7000 | 70.00% |
| skin sensitisation | - | 0.9410 | 94.10% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7349 | 73.49% |
| Acute Oral Toxicity (c) | III | 0.7712 | 77.12% |
| Estrogen receptor binding | + | 0.6809 | 68.09% |
| Androgen receptor binding | - | 0.8672 | 86.72% |
| Thyroid receptor binding | - | 0.6667 | 66.67% |
| Glucocorticoid receptor binding | - | 0.5905 | 59.05% |
| Aromatase binding | - | 0.6291 | 62.91% |
| PPAR gamma | + | 0.5947 | 59.47% |
| Honey bee toxicity | - | 0.9579 | 95.79% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.7868 | 78.68% |
| Fish aquatic toxicity | + | 0.8790 | 87.90% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.71% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.27% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.92% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.11% | 97.25% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 92.44% | 92.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.25% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.84% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.42% | 97.79% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.99% | 97.29% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.07% | 97.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.62% | 100.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.60% | 95.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.30% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.40% | 95.50% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.77% | 92.08% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.50% | 96.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.47% | 85.94% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.55% | 98.03% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.20% | 91.81% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 82.48% | 80.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.38% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.71% | 82.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.08% | 94.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.29% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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