[(2S)-2-hexadecanoyloxy-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]oxypropyl] (E)-icos-11-enoate

Details

• Internal ID: b1a6bfb1-03d7-40be-b17a-a4da8600fd60
• Taxonomy: Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols > Glycosyldiacylglycerols
• IUPAC Name: [(2S)-2-hexadecanoyloxy-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]oxypropyl] (E)-icos-11-enoate
• SMILES (Canonical): CCCCCCCCCCCCCCCC(=O)OC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)COC(=O)CCCCCCCCCC=CCCCCCCCC
• SMILES (Isomeric): CCCCCCCCCCCCCCCC(=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)CCCCCCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C51H94O15/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2)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/h17-18,39-41,44-52,55-60H,3-16,19-38H2,1-2H3/b18-17+/t39-,40-,41-,44+,45+,46+,47+,48-,49-,50-,51+/m1/s1
• InChI Key: SBRLCBCKCKOOFA-YEUGPNLSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₉₄O₁₅
• Molecular Weight: 947.30 g/mol
• Exact Mass: 946.65927229 g/mol
• Topological Polar Surface Area (TPSA): 231.00 Ų
• XlogP: 11.50

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	99.02%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	96.77%	92.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.35%	96.09%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	96.07%	85.94%
CHEMBL2581	P07339	Cathepsin D	94.45%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.27%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.00%	92.08%
CHEMBL299	P17252	Protein kinase C alpha	90.79%	98.03%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.38%	97.29%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	89.78%	83.00%
CHEMBL3401	O75469	Pregnane X receptor	88.89%	94.73%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.53%	96.47%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.49%	96.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.92%	92.86%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	87.02%	92.32%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.96%	96.95%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.22%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.34%	100.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	84.58%	82.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.55%	93.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.25%	95.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.18%	94.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.34%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.72%	91.19%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.16%	95.50%
CHEMBL220	P22303	Acetylcholinesterase	80.57%	94.45%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	80.54%	91.81%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.51%	96.90%

Plants that contains it

• Ipomoea batatas

Cross-Links

• PubChem: 162994105
• LOTUS: LTS0081054
• wikiData: Q105249643