(2S)-N-[(2S,3S,4R)-1-[(2R,3R,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-16-methylheptadecan-2-yl]-2-hydroxydocosanamide

Details

• Internal ID: 5a6fcf3a-245a-49b6-9459-cab85cdbc6b1
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > N-acyl-alpha-hexosamines
• IUPAC Name: (2S)-N-[(2S,3S,4R)-1-[(2R,3R,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-16-methylheptadecan-2-yl]-2-hydroxydocosanamide
• SMILES (Canonical): CCCCCCCCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)NC(=O)C)C(C(CCCCCCCCCCCC(C)C)O)O)O
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)NC(=O)C)[C@@H]([C@@H](CCCCCCCCCCCC(C)C)O)O)O
• InChI: InChI=1S/C48H94N2O10/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-28-31-34-41(54)47(58)50-39(36-59-48-43(49-38(4)52)46(57)45(56)42(35-51)60-48)44(55)40(53)33-30-27-24-22-19-20-23-26-29-32-37(2)3/h37,39-46,48,51,53-57H,5-36H2,1-4H3,(H,49,52)(H,50,58)/t39-,40+,41-,42-,43+,44-,45-,46-,48+/m0/s1
• InChI Key: OBRWTLVNTHCDQP-NZBZVYEBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₉₄N₂O₁₀
• Molecular Weight: 859.30 g/mol
• Exact Mass: 858.69084720 g/mol
• Topological Polar Surface Area (TPSA): 198.00 Ų
• XlogP: 12.90

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
CHEMBL4040	P28482	MAP kinase ERK2	99.47%	83.82%
CHEMBL2581	P07339	Cathepsin D	99.04%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	98.44%	97.29%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.49%	93.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.20%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.04%	99.17%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	94.76%	92.86%
CHEMBL3401	O75469	Pregnane X receptor	93.91%	94.73%
CHEMBL2094135	Q96BI3	Gamma-secretase	93.88%	98.05%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.85%	91.11%
CHEMBL5255	O00206	Toll-like receptor 4	91.76%	92.50%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.45%	97.21%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.70%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.89%	91.24%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.55%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.31%	94.33%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	88.20%	90.24%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	87.22%	82.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.78%	96.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.06%	96.21%
CHEMBL3776	Q14790	Caspase-8	85.63%	97.06%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	85.23%	92.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.77%	94.45%
CHEMBL2514	O95665	Neurotensin receptor 2	84.52%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.18%	96.47%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.04%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.50%	90.71%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.19%	89.50%
CHEMBL2996	Q05655	Protein kinase C delta	82.78%	97.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.67%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.64%	96.95%
CHEMBL226	P30542	Adenosine A1 receptor	81.38%	95.93%
CHEMBL256	P0DMS8	Adenosine A3 receptor	81.29%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.50%	89.00%
CHEMBL4588	P22894	Matrix metalloproteinase 8	80.47%	94.66%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163045012
• LOTUS: LTS0085991
• wikiData: Q105189137