(2R)-N-[(E,2S,3S,4R)-3,4-dihydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-8-en-2-yl]-2-hydroxytricosanamide

Details

• Internal ID: 381d4667-a5f6-4239-9893-6fc50f5feead
• Taxonomy: Lipids and lipid-like molecules > Sphingolipids > Glycosphingolipids
• IUPAC Name: (2R)-N-[(E,2S,3S,4R)-3,4-dihydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-8-en-2-yl]-2-hydroxytricosanamide
• SMILES (Canonical): CCCCCCCCCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCC=CCCCCCCCCC)O)O)O
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCC/C=C/CCCCCCCCC)O)O)O
• InChI: InChI=1S/C47H91NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-40(51)46(56)48-38(37-57-47-45(55)44(54)43(53)41(36-49)58-47)42(52)39(50)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h26,28,38-45,47,49-55H,3-25,27,29-37H2,1-2H3,(H,48,56)/b28-26+/t38-,39+,40+,41+,42-,43+,44-,45+,47+/m0/s1
• InChI Key: GXXYAXHZBGPQTG-QLFPUFCDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₉₁NO₁₀
• Molecular Weight: 830.20 g/mol
• Exact Mass: 829.66429810 g/mol
• Topological Polar Surface Area (TPSA): 189.00 Ų
• XlogP: 12.70

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	98.70%	99.17%
CHEMBL2581	P07339	Cathepsin D	98.56%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	97.66%	97.29%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	96.60%	92.86%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.20%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.98%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.07%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	91.92%	94.73%
CHEMBL5255	O00206	Toll-like receptor 4	91.76%	92.50%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.20%	92.08%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.63%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.27%	96.47%
CHEMBL4040	P28482	MAP kinase ERK2	89.86%	83.82%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.85%	91.24%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.04%	94.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.48%	89.34%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.34%	96.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.56%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.95%	96.95%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	84.85%	91.81%
CHEMBL2094135	Q96BI3	Gamma-secretase	84.35%	98.05%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	84.21%	82.50%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	84.19%	95.58%
CHEMBL4588	P22894	Matrix metalloproteinase 8	83.59%	94.66%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	82.60%	85.94%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	82.08%	95.71%
CHEMBL2514	O95665	Neurotensin receptor 2	81.89%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.75%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.57%	95.89%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.19%	92.32%

Plants that contains it

• Capsicum annuum

Cross-Links

• PubChem: 162932543
• LOTUS: LTS0158943
• wikiData: Q105023459