Docosanoic acid, pentyl ester
| Internal ID | b781d5a3-35ca-4f06-bd6d-65f3300c2ffe |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | pentyl docosanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCC |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCC |
| InChI | InChI=1S/C27H54O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27(28)29-26-24-6-4-2/h3-26H2,1-2H3 |
| InChI Key | UPGXFTXMGCZBRA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H54O2 |
| Molecular Weight | 410.70 g/mol |
| Exact Mass | 410.412380961 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 12.50 |
| Atomic LogP (AlogP) | 9.54 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 24 |
| SCHEMBL6536650 |
| UPGXFTXMGCZBRA-UHFFFAOYSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | - | 0.5569 | 55.69% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6090 | 60.90% |
| OATP2B1 inhibitior | - | 0.8484 | 84.84% |
| OATP1B1 inhibitior | + | 0.9282 | 92.82% |
| OATP1B3 inhibitior | + | 0.9171 | 91.71% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6346 | 63.46% |
| P-glycoprotein inhibitior | - | 0.7335 | 73.35% |
| P-glycoprotein substrate | - | 0.9492 | 94.92% |
| CYP3A4 substrate | - | 0.6020 | 60.20% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.8679 | 86.79% |
| CYP3A4 inhibition | - | 0.9513 | 95.13% |
| CYP2C9 inhibition | - | 0.9277 | 92.77% |
| CYP2C19 inhibition | - | 0.9391 | 93.91% |
| CYP2D6 inhibition | - | 0.9225 | 92.25% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.8862 | 88.62% |
| CYP inhibitory promiscuity | - | 0.8517 | 85.17% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6400 | 64.00% |
| Carcinogenicity (trinary) | Non-required | 0.6625 | 66.25% |
| Eye corrosion | + | 0.9870 | 98.70% |
| Eye irritation | + | 0.9373 | 93.73% |
| Skin irritation | - | 0.6447 | 64.47% |
| Skin corrosion | - | 0.9941 | 99.41% |
| Ames mutagenesis | - | 0.9900 | 99.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6309 | 63.09% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5535 | 55.35% |
| skin sensitisation | + | 0.7184 | 71.84% |
| Respiratory toxicity | - | 0.9889 | 98.89% |
| Reproductive toxicity | - | 1.0000 | 100.00% |
| Mitochondrial toxicity | - | 1.0000 | 100.00% |
| Nephrotoxicity | + | 0.5915 | 59.15% |
| Acute Oral Toxicity (c) | III | 0.8356 | 83.56% |
| Estrogen receptor binding | - | 0.8310 | 83.10% |
| Androgen receptor binding | - | 0.8563 | 85.63% |
| Thyroid receptor binding | - | 0.5411 | 54.11% |
| Glucocorticoid receptor binding | - | 0.7921 | 79.21% |
| Aromatase binding | - | 0.7690 | 76.90% |
| PPAR gamma | - | 0.5550 | 55.50% |
| Honey bee toxicity | - | 0.9882 | 98.82% |
| Biodegradation | + | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.7618 | 76.18% |
| Fish aquatic toxicity | + | 0.9484 | 94.84% |
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 | 96.91% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.96% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.74% | 92.08% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.37% | 97.29% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.20% | 85.94% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.93% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.09% | 98.95% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.08% | 98.03% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.93% | 87.45% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 84.01% | 96.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.53% | 91.81% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.45% | 92.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.92% | 97.25% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.62% | 94.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.24% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 22608915 |
| NPASS | NPC234096 |
| LOTUS | LTS0191288 |
| wikiData | Q105276799 |