Propyl palmitate

Details

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Internal ID 85e1a7bb-5a87-4896-8561-8ba217d375b9
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
IUPAC Name propyl hexadecanoate
SMILES (Canonical) CCCCCCCCCCCCCCCC(=O)OCCC
SMILES (Isomeric) CCCCCCCCCCCCCCCC(=O)OCCC
InChI InChI=1S/C19H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18-4-2/h3-18H2,1-2H3
InChI Key BEKZXQKGTDVSKX-UHFFFAOYSA-N
Popularity 21 references in papers

Physical and Chemical Properties

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Molecular Formula C19H38O2
Molecular Weight 298.50 g/mol
Exact Mass 298.287180451 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 8.30
Atomic LogP (AlogP) 6.42
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 16

Synonyms

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Propyl hexadecanoate
2239-78-3
Hexadecanoic acid, propyl ester
PALMITIC ACID PROPYL ESTER
Propyl palmitate #
EINECS 218-803-1
AI3-31575
hexadecanoic acid propyl ester
SCHEMBL424533
DTXSID5073955
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Propyl palmitate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9970 99.70%
Caco-2 + 0.8551 85.51%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6090 60.90%
OATP2B1 inhibitior - 0.8441 84.41%
OATP1B1 inhibitior + 0.9252 92.52%
OATP1B3 inhibitior + 0.9171 91.71%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.6693 66.93%
P-glycoprotein inhibitior - 0.8358 83.58%
P-glycoprotein substrate - 0.9391 93.91%
CYP3A4 substrate - 0.6078 60.78%
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 - 0.8579 85.79%
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 + 0.9841 98.41%
Skin irritation - 0.6447 64.47%
Skin corrosion - 0.9941 99.41%
Ames mutagenesis - 0.9800 98.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4630 46.30%
Micronuclear - 1.0000 100.00%
Hepatotoxicity + 0.5285 52.85%
skin sensitisation + 0.7184 71.84%
Respiratory toxicity - 0.9667 96.67%
Reproductive toxicity - 1.0000 100.00%
Mitochondrial toxicity - 1.0000 100.00%
Nephrotoxicity + 0.6032 60.32%
Acute Oral Toxicity (c) III 0.8356 83.56%
Estrogen receptor binding - 0.8991 89.91%
Androgen receptor binding - 0.8643 86.43%
Thyroid receptor binding - 0.6637 66.37%
Glucocorticoid receptor binding - 0.8840 88.40%
Aromatase binding - 0.8297 82.97%
PPAR gamma - 0.7031 70.31%
Honey bee toxicity - 0.9905 99.05%
Biodegradation + 0.9000 90.00%
Crustacea aquatic toxicity + 0.7818 78.18%
Fish aquatic toxicity + 0.9484 94.84%

Targets

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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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.59% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.11% 99.17%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 92.79% 92.08%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 92.10% 97.29%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 89.87% 85.94%
CHEMBL2581 P07339 Cathepsin D 89.42% 98.95%
CHEMBL299 P17252 Protein kinase C alpha 88.90% 98.03%
CHEMBL230 P35354 Cyclooxygenase-2 87.13% 89.63%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 85.47% 91.81%
CHEMBL5255 O00206 Toll-like receptor 4 83.56% 92.50%
CHEMBL2996 Q05655 Protein kinase C delta 82.62% 97.79%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.89% 92.86%
CHEMBL2885 P07451 Carbonic anhydrase III 81.19% 87.45%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.53% 94.33%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 80.25% 95.17%

Plants that contains it

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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.
Daphne odora
Malus domestica
Zea mays

Cross-Links

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PubChem 75232
LOTUS LTS0019712
wikiData Q63392073