[2-[[6-(3-Hexadecanoyloxy-2-octadeca-9,12,15-trienoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] octadeca-9,12-dienoate

Details

• Internal ID: bfe8c43d-4f40-461f-b509-933d21b9f9ee
• Taxonomy: Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols > Glycosyldiacylglycerols
• IUPAC Name: [2-[[6-(3-hexadecanoyloxy-2-octadeca-9,12,15-trienoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] octadeca-9,12-dienoate
• SMILES (Canonical): CCCCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)OC(=O)CCCCCCCC=CCC=CCCCCC)O)O)O)O)OC(=O)CCCCCCCC=CCC=CCC=CCC
• SMILES (Isomeric): CCCCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)OC(=O)CCCCCCCC=CCC=CCCCCC)O)O)O)O)OC(=O)CCCCCCCC=CCC=CCC=CCC
• InChI: InChI=1S/C67H116O16/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-58(70)80-54(51-77-57(69)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)52-78-66-63(75)62(74)60(72)56(82-66)53-79-67-64(76)65(61(73)55(50-68)81-67)83-59(71)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-28,54-56,60-68,72-76H,4-6,8-9,11-15,18,21-24,29-53H2,1-3H3
• InChI Key: JEVGMQRQCIITLN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₇H₁₁₆O₁₆
• Molecular Weight: 1177.60 g/mol
• Exact Mass: 1176.82633761 g/mol
• Topological Polar Surface Area (TPSA): 237.00 Ų
• XlogP: 16.40

Synonyms

There are no found synonyms.

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	99.13%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	97.75%	92.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.65%	96.09%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	97.27%	85.94%
CHEMBL2581	P07339	Cathepsin D	96.28%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.32%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.94%	96.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.25%	92.08%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	90.21%	83.00%
CHEMBL3401	O75469	Pregnane X receptor	86.60%	94.73%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.19%	96.47%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.99%	97.29%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.15%	93.56%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	85.12%	92.32%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.07%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.98%	92.86%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.88%	94.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.71%	100.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	84.44%	91.81%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	84.43%	82.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.99%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.76%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.25%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.99%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.83%	96.95%
CHEMBL299	P17252	Protein kinase C alpha	82.39%	98.03%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.56%	95.17%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.50%	97.47%
CHEMBL221	P23219	Cyclooxygenase-1	80.26%	90.17%

Plants that contains it

• Lycium barbarum

Cross-Links

• PubChem: 162906078
• LOTUS: LTS0214315
• wikiData: Q105126447