N-[(Z,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]hexadecanamide

Details

• Internal ID: f9c9c7a6-b7d9-43c0-a35e-ae42139a872a
• Taxonomy: Lipids and lipid-like molecules > Sphingolipids > Glycosphingolipids
• IUPAC Name: N-[(Z,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]hexadecanamide
• SMILES (Canonical): CCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCC=CCCCCCCCCC)O)O
• SMILES (Isomeric): CCCCCCCCCCCCCCCC(=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
• InChI: InChI=1S/C40H77NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(44)41-32(31-49-40-39(48)38(47)37(46)34(30-42)50-40)36(45)33(43)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,32-34,36-40,42-43,45-48H,3-19,21,23-31H2,1-2H3,(H,41,44)/b22-20-/t32-,33+,34+,36-,37+,38-,39+,40+/m0/s1
• InChI Key: JDHSJCFECBVXLT-GAXRYYNESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₇₇NO₉
• Molecular Weight: 716.00 g/mol
• Exact Mass: 715.55983303 g/mol
• Topological Polar Surface Area (TPSA): 169.00 Ų
• XlogP: 9.70

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	99.39%	99.17%
CHEMBL2581	P07339	Cathepsin D	98.72%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	97.63%	97.29%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.37%	91.11%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	95.16%	92.86%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.75%	96.09%
CHEMBL5255	O00206	Toll-like receptor 4	94.55%	92.50%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.57%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	93.01%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.47%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.02%	96.47%
CHEMBL230	P35354	Cyclooxygenase-2	91.75%	89.63%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	89.73%	85.94%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.21%	96.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.42%	100.00%
CHEMBL220	P22303	Acetylcholinesterase	86.92%	94.45%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	86.19%	82.50%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.78%	89.34%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.75%	94.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.24%	100.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	84.62%	91.81%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	84.20%	95.00%
CHEMBL256	P0DMS8	Adenosine A3 receptor	84.02%	95.93%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	84.01%	95.71%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.75%	91.24%
CHEMBL4040	P28482	MAP kinase ERK2	83.25%	83.82%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	82.87%	96.00%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	82.48%	92.32%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.12%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.30%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.88%	95.50%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.15%	98.75%
CHEMBL2514	O95665	Neurotensin receptor 2	80.08%	100.00%

Plants that contains it

• Craibiodendron yunnanense

Cross-Links

• PubChem: 101101596
• LOTUS: LTS0042849
• wikiData: Q105125498