(2S,4S,5R,6R)-5-acetamido-4-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxytetracosanoyl]amino]hexadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Details

• Internal ID: 99c13b74-d5a2-475c-9aa2-d1e24dfc0bcb
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > N-acylneuraminic acids and derivatives > N-acylneuraminic acids
• IUPAC Name: (2S,4S,5R,6R)-5-acetamido-4-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxytetracosanoyl]amino]hexadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES (Canonical): CCCCCCCCCCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OC3(CC(C(C(O3)C(C(CO)O)O)NC(=O)C)OC4C(C(C(C(O4)CO)O)OC5C(C(C(O5)C(CO)O)O)O)O)C(=O)O)O)O)O)C(C(CCCCCCCCCCCC)O)O)O
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H](O5)[C@H](CO)O)O)O)O)C(=O)O)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCC)O)O)O
• InChI: InChI=1S/C75H138N2O33/c1-4-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-46(85)69(98)77-44(54(88)45(84)34-32-30-28-26-15-13-11-9-7-5-2)42-101-70-60(94)59(93)65(52(41-82)105-70)107-73-63(97)68(57(91)51(40-81)104-73)110-75(74(99)100)36-49(53(76-43(3)83)66(109-75)55(89)47(86)37-78)102-72-62(96)67(56(90)50(39-80)103-72)108-71-61(95)58(92)64(106-71)48(87)38-79/h44-68,70-73,78-82,84-97H,4-42H2,1-3H3,(H,76,83)(H,77,98)(H,99,100)/t44-,45+,46+,47+,48-,49-,50+,51+,52+,53+,54-,55+,56-,57-,58+,59+,60+,61+,62+,63+,64-,65+,66+,67-,68-,70+,71-,72-,73-,75-/m0/s1
• InChI Key: PNGHPYJCTHEMKN-BQQBYGLFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₅H₁₃₈N₂O₃₃
• Molecular Weight: 1595.90 g/mol
• Exact Mass: 1594.9181848 g/mol
• Topological Polar Surface Area (TPSA): 572.00 Ų
• XlogP: 5.30

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	98.58%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.48%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.31%	98.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	97.70%	92.86%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	97.60%	97.29%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.32%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	96.93%	96.38%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.99%	96.61%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.74%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.57%	99.17%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	94.46%	91.24%
CHEMBL5255	O00206	Toll-like receptor 4	93.82%	92.50%
CHEMBL2094135	Q96BI3	Gamma-secretase	92.90%	98.05%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.53%	97.21%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.97%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	89.94%	94.73%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.91%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	89.82%	91.19%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.33%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	89.20%	94.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.37%	89.00%
CHEMBL230	P35354	Cyclooxygenase-2	88.29%	89.63%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	88.06%	94.08%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.94%	95.17%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	87.81%	92.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.75%	96.95%
CHEMBL4588	P22894	Matrix metalloproteinase 8	87.61%	94.66%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	87.50%	82.50%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	87.05%	90.24%
CHEMBL2514	O95665	Neurotensin receptor 2	85.93%	100.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	85.37%	95.71%
CHEMBL259	P32245	Melanocortin receptor 4	85.36%	95.38%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	84.71%	92.08%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.67%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.34%	95.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.16%	85.14%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	83.09%	97.86%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.95%	96.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	82.59%	91.81%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.49%	91.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.22%	97.09%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.84%	97.50%
CHEMBL299	P17252	Protein kinase C alpha	81.45%	98.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.38%	94.45%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	81.35%	95.36%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	81.20%	97.50%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	81.17%	92.68%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.11%	96.47%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.96%	96.90%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.57%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101706741
• LOTUS: LTS0208835
• wikiData: Q105289259