[(2R)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] octadecanoate

Details

• Internal ID: d3d028e1-14c6-4e41-ac72-29bec08d6fe1
• Taxonomy: Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols > Glycosyldiacylglycerols
• IUPAC Name: [(2R)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] octadecanoate
• SMILES (Canonical): CCCCCCCCCCCCCCCCCC(=O)OC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)COC(=O)CCCCCCCC=CCC=CCCCCC
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCC(=O)O[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)O)O)O)O)O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C51H92O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h11,13,17,19,39-41,44-52,55-60H,3-10,12,14-16,18,20-38H2,1-2H3/b13-11-,19-17-/t39-,40+,41+,44-,45-,46-,47-,48+,49+,50+,51-/m0/s1
• InChI Key: QXVFHWYVDNWHSU-QUSKYSCQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₉₂O₁₅
• Molecular Weight: 945.30 g/mol
• Exact Mass: 944.64362222 g/mol
• Topological Polar Surface Area (TPSA): 231.00 Ų
• XlogP: 10.80

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	99.04%	99.17%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	97.09%	85.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.93%	96.09%
CHEMBL5255	O00206	Toll-like receptor 4	96.07%	92.50%
CHEMBL2581	P07339	Cathepsin D	95.98%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.39%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.80%	92.08%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.30%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	89.26%	94.73%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	88.13%	83.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.18%	92.86%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	85.97%	92.32%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.92%	97.29%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.07%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.92%	93.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.71%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.65%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.81%	96.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.57%	94.33%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.77%	96.47%
CHEMBL299	P17252	Protein kinase C alpha	82.18%	98.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.76%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	81.17%	90.17%

Plants that contains it

• Capsicum annuum

Cross-Links

• PubChem: 163022960
• LOTUS: LTS0165364
• wikiData: Q105229911