[(2S)-2-[(Z)-octadec-9-enoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] icosanoate

Details

• Internal ID: 39e888a1-0fe8-4f16-a721-4265087d0d63
• Taxonomy: Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols > Glycosyldiacylglycerols
• IUPAC Name: [(2S)-2-[(Z)-octadec-9-enoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] icosanoate
• SMILES (Canonical): CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)OC(=O)CCCCCCCC=CCCCCCCCC
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C47H88O10/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(49)54-38-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)56-43(50)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h18,21,40-41,44-48,51-53H,3-17,19-20,22-39H2,1-2H3/b21-18-/t40-,41-,44+,45+,46-,47-/m1/s1
• InChI Key: JXROIDOOTVTWQI-KPEPGZKVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₈₈O₁₀
• Molecular Weight: 813.20 g/mol
• Exact Mass: 812.63774900 g/mol
• Topological Polar Surface Area (TPSA): 152.00 Ų
• XlogP: 14.80

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	99.05%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	96.24%	92.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.21%	96.09%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	95.85%	85.94%
CHEMBL2581	P07339	Cathepsin D	94.58%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.15%	91.11%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.31%	97.29%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.00%	92.08%
CHEMBL299	P17252	Protein kinase C alpha	90.67%	98.03%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	88.43%	92.86%
CHEMBL3401	O75469	Pregnane X receptor	87.89%	94.73%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	87.73%	83.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.55%	96.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.01%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.76%	96.47%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.46%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.30%	100.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	84.58%	82.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.88%	95.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.74%	96.95%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	83.30%	92.32%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.94%	94.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.35%	89.00%
CHEMBL220	P22303	Acetylcholinesterase	80.87%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	80.83%	91.19%

Plants that contains it

• Ipomoea batatas

Cross-Links

• PubChem: 162983957
• LOTUS: LTS0243168
• wikiData: Q105136742