3-Octanoyl-sn-glycerol

Details

• Internal ID: c01ca425-00c3-4437-a1df-f474b4d00f28
• Taxonomy: Lipids and lipid-like molecules > Glycerolipids > Monoradylglycerols > Monoacylglycerols > 1-monoacylglycerols
• IUPAC Name: [(2R)-2,3-dihydroxypropyl] octanoate
• SMILES (Canonical): CCCCCCCC(=O)OCC(CO)O
• SMILES (Isomeric): CCCCCCCC(=O)OC[C@@H](CO)O
• InChI: InChI=1S/C11H22O4/c1-2-3-4-5-6-7-11(14)15-9-10(13)8-12/h10,12-13H,2-9H2,1H3/t10-/m1/s1
• InChI Key: GHBFNMLVSPCDGN-SNVBAGLBSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₂O₄
• Molecular Weight: 218.29 g/mol
• Exact Mass: 218.15180918 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.00

Synonyms

• CHEBI:85244
• RefChem:95190
• GlyTouCan:G07491TE
• G07491TE
• ((2R)-2,3-dihydroxypropyl) octanoate
• (2R)-1-O-octanoylglycerol
• (2R)-2,3-dihydroxypropyl octanoate
• SCHEMBL25356143
• octanoic acid 2,3-dihydroxy-propyl ester
• Q27158430

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

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	97.01%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	96.96%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.79%	99.17%
CHEMBL230	P35354	Cyclooxygenase-2	95.56%	89.63%
CHEMBL2581	P07339	Cathepsin D	95.13%	98.95%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	93.25%	85.94%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	91.99%	92.86%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	88.27%	92.08%
CHEMBL299	P17252	Protein kinase C alpha	87.70%	98.03%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.52%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.70%	97.25%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	84.30%	91.81%
CHEMBL2885	P07451	Carbonic anhydrase III	84.26%	87.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.87%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.68%	96.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.48%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	82.01%	91.19%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.23%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	80.59%	92.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.57%	94.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.25%	96.00%

Plants that contains it

• Colocasia esculenta

Cross-Links

• PubChem: 46926551
• LOTUS: LTS0087505
• wikiData: Q27158430