N-(2'-(R)-hydroxylignoceroyl)-D-erythro-sphingosine

Details

• Internal ID: 454a9da9-0bd9-49ce-adb7-a53adef46146
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: (2R)-N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxytetracosanamide
• SMILES (Canonical): CCCCCCCCCCCCCCCCCCCCCCC(C(=O)NC(CO)C(C=CCCCCCCCCCCCCC)O)O
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O)O
• InChI: InChI=1S/C42H83NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(46)42(47)43-39(38-44)40(45)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h34,36,39-41,44-46H,3-33,35,37-38H2,1-2H3,(H,43,47)/b36-34+/t39-,40+,41+/m0/s1
• InChI Key: WAYLDHLWVYQNSQ-CFBMXOPXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₈₃NO₄
• Molecular Weight: 666.10 g/mol
• Exact Mass: 665.63221013 g/mol
• Topological Polar Surface Area (TPSA): 89.80 Ų
• XlogP: 16.50

Synonyms

• N-(2'-(R)-hydroxylignoceroyl)-D-erythro-sphingosine
• (2R)-N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxytetracosanamide
• CHEMBL2268779
• PD143373
• 24:0(2R-OH) Ceramide, N-(2'-(R)-hydroxylignoceroyl)-D-erythro-sphingosine, powder
• Tetracosanamide, 2-hydroxy-N-[(1S,2R,3E)-2-hydroxy-1-(hydroxymethyl)-3-heptadecen-1-yl]-, (2R)-
• Tetracosanamide,2-hydroxy-N-[(1S,2R,3E)-2-hydroxy-1-(hydroxymethyl)-3-heptadecen-1-yl]-,(2R)-

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
CHEMBL2581	P07339	Cathepsin D	98.68%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.50%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	97.18%	97.29%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	96.91%	92.86%
CHEMBL230	P35354	Cyclooxygenase-2	96.87%	89.63%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.50%	93.56%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.93%	92.08%
CHEMBL221	P23219	Cyclooxygenase-1	91.55%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.43%	96.09%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	90.86%	91.81%
CHEMBL4040	P28482	MAP kinase ERK2	89.11%	83.82%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.97%	91.24%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	88.91%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.89%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.68%	96.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.30%	94.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.75%	100.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.32%	89.34%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.03%	92.88%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	84.98%	85.94%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.14%	96.47%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	83.95%	96.67%
CHEMBL340	P08684	Cytochrome P450 3A4	83.84%	91.19%
CHEMBL2664	P23526	Adenosylhomocysteinase	83.71%	86.67%
CHEMBL299	P17252	Protein kinase C alpha	81.06%	98.03%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.88%	95.50%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	80.59%	89.33%
CHEMBL2885	P07451	Carbonic anhydrase III	80.57%	87.45%
CHEMBL3401	O75469	Pregnane X receptor	80.51%	94.73%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	80.35%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.28%	91.11%

Plants that contains it

• Munronia pinnata

Cross-Links

• PubChem: 76308629
• LOTUS: LTS0203751
• wikiData: Q105300535