[(2S)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-icos-11-enoate

Details

• Internal ID: 75458ba8-3659-49b4-91ae-c04db84efb51
• Taxonomy: Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols > Glycosyldiacylglycerols
• IUPAC Name: [(2S)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-icos-11-enoate
• SMILES (Canonical): CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)OC(=O)CCCCCCCC=CCC=CCCCCC
• SMILES (Isomeric): CCCCCCCC/C=C/CCCCCCCCCC(=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\C/C=C\CCCCC
• InChI: InChI=1S/C47H84O10/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/h12,14,17-19,21,40-41,44-48,51-53H,3-11,13,15-16,20,22-39H2,1-2H3/b14-12-,19-17+,21-18-/t40-,41-,44+,45+,46-,47-/m1/s1
• InChI Key: STYROSBXCMJWTP-XZFKHLKLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₈₄O₁₀
• Molecular Weight: 809.20 g/mol
• Exact Mass: 808.60644887 g/mol
• Topological Polar Surface Area (TPSA): 152.00 Ų
• XlogP: 13.10

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	99.07%	99.17%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	96.93%	85.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.81%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.07%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	95.42%	92.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.12%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.79%	92.08%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.48%	96.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.64%	97.29%
CHEMBL3401	O75469	Pregnane X receptor	88.29%	94.73%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.76%	92.86%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.35%	93.56%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	85.81%	83.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.20%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.76%	89.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.71%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.33%	94.33%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	82.01%	92.32%
CHEMBL299	P17252	Protein kinase C alpha	81.96%	98.03%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.66%	91.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.23%	86.33%

Plants that contains it

• Erigeron canadensis
• Ipomoea batatas
• Microglossa pyrifolia
• Microglossa pyrrhopappa

Cross-Links

• PubChem: 163188299
• LOTUS: LTS0157707
• wikiData: Q104975957