2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]icosanamide

Details

• Internal ID: 1686a4af-3531-4c7d-b860-1038e5534458
• Taxonomy: Lipids and lipid-like molecules > Sphingolipids > Glycosphingolipids > Simple glycosylceramides > Glycosyl-N-acylsphingosines
• IUPAC Name: 2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]icosanamide
• SMILES (Canonical): CCCCCCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCC=CCCCCCCCCC)O)O
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCCC(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=C/CC/C=C/CCCCCCCCC)O)O
• InChI: InChI=1S/C44H83NO9/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-38(48)43(52)45-36(35-53-44-42(51)41(50)40(49)39(34-46)54-44)37(47)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h22,24,30,32,36-42,44,46-51H,3-21,23,25-29,31,33-35H2,1-2H3,(H,45,52)/b24-22+,32-30+/t36-,37+,38?,39+,40+,41-,42+,44+/m0/s1
• InChI Key: DCBUKXJYPRDHOR-GHGJWGTDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₈₃NO₉
• Molecular Weight: 770.10 g/mol
• Exact Mass: 769.60678323 g/mol
• Topological Polar Surface Area (TPSA): 169.00 Ų
• XlogP: 11.80

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
CHEMBL2581	P07339	Cathepsin D	98.87%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.71%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.39%	93.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.85%	96.09%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	96.63%	92.86%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	96.57%	97.29%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.60%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.17%	92.08%
CHEMBL5255	O00206	Toll-like receptor 4	92.49%	92.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	91.79%	91.24%
CHEMBL3401	O75469	Pregnane X receptor	90.98%	94.73%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.51%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	90.23%	94.33%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	89.94%	85.94%
CHEMBL221	P23219	Cyclooxygenase-1	89.76%	90.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.66%	96.47%
CHEMBL230	P35354	Cyclooxygenase-2	89.30%	89.63%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	89.17%	91.81%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.42%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.55%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.80%	96.95%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	86.79%	82.50%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.18%	89.34%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.78%	92.88%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	84.17%	92.32%
CHEMBL2514	O95665	Neurotensin receptor 2	83.12%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.68%	91.19%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	82.67%	97.47%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.38%	89.50%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	81.73%	96.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.52%	97.21%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.55%	95.50%

Plants that contains it

• Arisaema amurense

Cross-Links

• PubChem: 6915884
• LOTUS: LTS0251463
• wikiData: Q104975163