1,3-Dilinolenoylglycerol

Details

• Internal ID: 70fdcd33-3769-4e30-9427-53fbfbea1b4f
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives
• IUPAC Name: [2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• SMILES (Canonical): CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCC=CCC)O
• SMILES (Isomeric): CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,37,40H,3-4,9-10,15-16,21-36H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-
• InChI Key: NSOPGAYUGBZWHL-YTWBPVBXSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₄O₅
• Molecular Weight: 612.90 g/mol
• Exact Mass: 612.47537514 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 11.60

Synonyms

• 195711-48-9
• [2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• (9Z,9'Z,12Z,12'Z,15Z,15'Z)-9,12,15-octadecatrienoic acid, diester with 1,2,3-propanetriol
• 1.3-dilinolenin
• glyceryl 1,3-dilinoleneate
• SCHEMBL3195987
• CHEBI:75852
• 1-a-Linolenoyl-3-a-linolenoyl-sn-glycerol
• Diacylglycerol(18:3n3/0:0/18:3n3)
• Diacylglycerol(18:3w3/0:0/18:3w3)
• DAG(18:3n3/0:0/18:3n3)
• DAG(18:3w3/0:0/18:3w3)
• DG(18:3n3/0:0/18:3n3)
• DG(18:3w3/0:0/18:3w3)
• 1,3-di-(9Z,12Z,15Z)-octadecatrienoylglycerol
• DG[18:3(omega-3)/0:0/18:3(omega-3)]
• Q27145599
• 1-(9Z,12Z,15Z-Octadeatrienoyl)-3-(9Z,12Z,15Z-octadeatrienoyl)-sn-glycerol
• 2-hydroxypropane-1,3-diyl (9Z,12Z,15Z,9'Z,12'Z,15'Z)bis-octadeca-9,12,15-trienoate

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
CHEMBL3060	Q9Y345	Glycine transporter 2	97.83%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.64%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.60%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.08%	97.29%
CHEMBL221	P23219	Cyclooxygenase-1	84.82%	90.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.58%	96.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.15%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.94%	96.95%
CHEMBL230	P35354	Cyclooxygenase-2	81.70%	89.63%
CHEMBL239	Q07869	Peroxisome proliferator-activated receptor alpha	81.58%	90.75%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.53%	94.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.68%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.34%	91.11%

Plants that contains it

• Angelica sinensis
• Glycine max

Cross-Links

• PubChem: 45934043
• LOTUS: LTS0136567
• wikiData: Q27145599