N-[(2S,3S,5R,6E,9E)-3,5-dihydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosa-6,9-dien-2-yl]pentadecanamide

Details

• Internal ID: 8d44eaf4-6713-4905-bb69-5e21a085ed49
• Taxonomy: Lipids and lipid-like molecules > Sphingolipids > Glycosphingolipids
• IUPAC Name: N-[(2S,3S,5R,6E,9E)-3,5-dihydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosa-6,9-dien-2-yl]pentadecanamide
• SMILES (Canonical): CCCCCCCCCCCCCCCCCC=CCC=CC(CC(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCC)O)O
• SMILES (Isomeric): CCCCCCCCCCCCCCCCC/C=C/C/C=C/[C@@H](C[C@@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCC)O)O
• InChI: InChI=1S/C48H91NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-40(51)37-42(52)41(39-57-48-47(56)46(55)45(54)43(38-50)58-48)49-44(53)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h27,29,33,35,40-43,45-48,50-52,54-56H,3-26,28,30-32,34,36-39H2,1-2H3,(H,49,53)/b29-27+,35-33+/t40-,41-,42-,43+,45+,46-,47+,48+/m0/s1
• InChI Key: HZVBMWDBPDFSPH-XWANGMJUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₉₁NO₉
• Molecular Weight: 826.20 g/mol
• Exact Mass: 825.66938348 g/mol
• Topological Polar Surface Area (TPSA): 169.00 Ų
• XlogP: 13.60

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	99.48%	99.17%
CHEMBL2581	P07339	Cathepsin D	99.33%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.81%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	96.38%	89.63%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	95.14%	97.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.76%	96.09%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	94.72%	92.86%
CHEMBL5255	O00206	Toll-like receptor 4	94.11%	92.50%
CHEMBL220	P22303	Acetylcholinesterase	93.94%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	93.05%	83.82%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.01%	93.56%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	92.28%	85.94%
CHEMBL221	P23219	Cyclooxygenase-1	91.43%	90.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.23%	96.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.68%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	89.04%	94.73%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.92%	96.47%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.83%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.73%	96.95%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.29%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.14%	94.33%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	85.95%	92.32%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.74%	91.24%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.06%	89.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.90%	92.88%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.54%	91.81%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.06%	95.00%

Plants that contains it

• Erigeron canadensis

Cross-Links

• PubChem: 162901208
• LOTUS: LTS0192875
• wikiData: Q105035903