N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S,3S,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Details

• Internal ID: cc1d04d9-f0e9-4cac-8bba-313a83c73d42
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S,3S,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(OC(C3OC4C(C(C(C(O4)C)O)O)O)OC(C(CO)NC(=O)C)C(C(CO)O)O)COC5C(C(C(C(O5)CO)O)O)NC(=O)C)O)CO)O)O)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@H]([C@H](O[C@@H]([C@@H]3O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)C)O)O)O)O[C@@H]([C@H](CO)NC(=O)C)[C@H]([C@@H](CO)O)O)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(=O)C)O)CO)O)O)O)O)O
• InChI: InChI=1S/C40H70N2O29/c1-10-20(50)27(57)30(60)37(63-10)70-34-29(59)24(54)17(8-46)66-39(34)69-33-25(55)18(9-62-36-19(42-13(4)48)26(56)23(53)16(7-45)65-36)67-40(35(33)71-38-31(61)28(58)21(51)11(2)64-38)68-32(22(52)15(49)6-44)14(5-43)41-12(3)47/h10-11,14-40,43-46,49-61H,5-9H2,1-4H3,(H,41,47)(H,42,48)/t10-,11-,14+,15-,16-,17-,18-,19-,20+,21+,22+,23-,24+,25+,26-,27+,28+,29+,30-,31-,32+,33+,34-,35-,36-,37-,38-,39+,40-/m1/s1
• InChI Key: SDUVRWDGNDBRRV-IYKNVUADSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₇₀N₂O₂₉
• Molecular Weight: 1043.00 g/mol
• Exact Mass: 1042.40642420 g/mol
• Topological Polar Surface Area (TPSA): 494.00 Ų
• XlogP: -11.10

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.90%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.48%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.33%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.85%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.06%	99.17%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	91.83%	81.11%
CHEMBL3401	O75469	Pregnane X receptor	90.93%	94.73%
CHEMBL2094135	Q96BI3	Gamma-secretase	89.75%	98.05%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.85%	91.24%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.11%	97.36%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.58%	96.00%
CHEMBL5255	O00206	Toll-like receptor 4	86.56%	92.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.04%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.89%	93.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.79%	94.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.42%	89.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.38%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.02%	96.95%
CHEMBL2474	P53582	Methionine aminopeptidase 1	81.68%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	81.10%	91.19%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.34%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163022108
• LOTUS: LTS0084608
• wikiData: Q105250865