N-[3,5-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacos-9-en-2-yl]pentadecanamide

Details

• Internal ID: 7c46007e-ebe1-4db5-8e20-02ba6b2a33ca
• Taxonomy: Lipids and lipid-like molecules > Sphingolipids > Glycosphingolipids
• IUPAC Name: N-[3,5-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacos-9-en-2-yl]pentadecanamide
• SMILES (Canonical): CCCCCCCCCCCCCCCCCC=CCCCC(CC(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCC)O)O
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCC=CCCCC(CC(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCC)O)O
• InChI: InChI=1S/C48H93NO9/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/h27,29,40-43,45-48,50-52,54-56H,3-26,28,30-39H2,1-2H3,(H,49,53)
• InChI Key: DUTIXEQGYGUIKI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₉₃NO₉
• Molecular Weight: 828.30 g/mol
• Exact Mass: 827.68503354 g/mol
• Topological Polar Surface Area (TPSA): 169.00 Ų
• XlogP: 13.80

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
CHEMBL3060	Q9Y345	Glycine transporter 2	99.48%	99.17%
CHEMBL2581	P07339	Cathepsin D	99.13%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	98.46%	89.63%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.61%	91.11%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	97.14%	97.29%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	95.55%	92.86%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.52%	96.09%
CHEMBL220	P22303	Acetylcholinesterase	95.51%	94.45%
CHEMBL5255	O00206	Toll-like receptor 4	94.16%	92.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	94.14%	96.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.52%	93.56%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.72%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	91.36%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.57%	96.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	88.19%	85.94%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.94%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.30%	91.24%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.07%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.15%	94.33%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	85.87%	91.81%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	85.86%	95.71%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	85.73%	95.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.90%	96.90%
CHEMBL256	P0DMS8	Adenosine A3 receptor	84.65%	95.93%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	84.42%	82.50%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	84.25%	92.32%
CHEMBL221	P23219	Cyclooxygenase-1	84.19%	90.17%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	83.36%	96.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.05%	95.50%
CHEMBL4040	P28482	MAP kinase ERK2	82.66%	83.82%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.12%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.67%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.66%	89.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.42%	98.75%
CHEMBL2514	O95665	Neurotensin receptor 2	80.61%	100.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.54%	92.88%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.13%	89.34%

Plants that contains it

• Erigeron canadensis

Cross-Links

• PubChem: 85377070
• LOTUS: LTS0211646
• wikiData: Q104989407