[(2S)-1-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-6-[[(2S,3R,4S,5S,6R)-4-hexadecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate

Details

• Internal ID: 19a272f1-2409-4193-8a7e-b036d9322ed2
• Taxonomy: Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols > 3-O-beta-D-digalactosyl-sn-glycerols
• IUPAC Name: [(2S)-1-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-6-[[(2S,3R,4S,5S,6R)-4-hexadecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
• SMILES (Canonical): CCCCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)OC(=O)CCCCCCCCCCCCCCC)O)O)O)O)OC(=O)CCCCCCCC=CCC=CCCCCC
• SMILES (Isomeric): CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)OC(=O)CCCCCCCCCCCCCCC)O)O)O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C65H118O16/c1-4-7-10-13-16-19-22-25-26-29-32-34-37-40-43-46-56(68)78-52(49-75-55(67)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2)50-76-64-61(73)60(72)58(70)54(80-64)51-77-65-62(74)63(59(71)53(48-66)79-65)81-57(69)47-44-41-38-35-31-28-24-21-18-15-12-9-6-3/h16,19,25-26,52-54,58-66,70-74H,4-15,17-18,20-24,27-51H2,1-3H3/b19-16-,26-25-/t52-,53-,54-,58+,59+,60+,61-,62-,63+,64-,65+/m1/s1
• InChI Key: MQYIOKFEWCEVIX-FYPIHVPUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₅H₁₁₈O₁₆
• Molecular Weight: 1155.60 g/mol
• Exact Mass: 1154.84198767 g/mol
• Topological Polar Surface Area (TPSA): 237.00 Ų
• XlogP: 17.70

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	99.05%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	97.57%	92.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.53%	96.09%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	97.12%	85.94%
CHEMBL2581	P07339	Cathepsin D	96.31%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.78%	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	89.06%	94.73%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.74%	96.47%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	85.65%	82.50%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.64%	97.29%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.61%	92.86%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	85.12%	92.32%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.07%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.92%	93.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.81%	94.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.71%	100.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	84.44%	91.81%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.36%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.23%	89.00%
CHEMBL299	P17252	Protein kinase C alpha	84.02%	98.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.76%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.20%	97.09%
CHEMBL3891	P07384	Calpain 1	80.15%	93.04%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.09%	97.47%

Plants that contains it

• Iryanthera juruensis
• Lycium barbarum

Cross-Links

• PubChem: 102031333
• LOTUS: LTS0178755
• wikiData: Q104955534