(2S,3S,4R,5S,6S)-6-[(2R,3R,4R,5S,6R)-6-[(2R,3S,4R,5S,6R)-5-acetamido-6-[(2R,3R,4R,5S,6R)-4-acetyloxy-6-[(2R,3R,4R,5S,6R)-4-acetyloxy-6-[(2R,3R,4R,5S,6S)-4-acetyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-acetyloxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-acetyloxy-3-[(2R,3S,4R,5R,6R)-4-acetyloxy-5-[(2R,3S,4R,5R,6R)-4-acetyloxy-3-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxyoxane-2-carboxylic acid

Details

• Internal ID: 600fe602-17c1-42af-83c8-4a3cfcfabf6a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: (2S,3S,4R,5S,6S)-6-[(2R,3R,4R,5S,6R)-6-[(2R,3S,4R,5S,6R)-5-acetamido-6-[(2R,3R,4R,5S,6R)-4-acetyloxy-6-[(2R,3R,4R,5S,6R)-4-acetyloxy-6-[(2R,3R,4R,5S,6S)-4-acetyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-acetyloxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-acetyloxy-3-[(2R,3S,4R,5R,6R)-4-acetyloxy-5-[(2R,3S,4R,5R,6R)-4-acetyloxy-3-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxyoxane-2-carboxylic acid
• InChI: InChI=1S/C66H101NO49/c1-18(75)67-33-34(83)42(26(11-68)102-59(33)110-44-29(14-71)106-63(38(87)51(44)97-21(4)78)113-46-30(15-72)107-64(39(88)53(46)99-23(6)80)111-45-28(13-70)103-60(94-10)35(84)50(45)96-20(3)77)109-61-37(86)52(98-22(5)79)48(32(17-74)105-61)114-66-41(90)55(101-25(8)82)56(57(116-66)58(91)92)115-65-40(89)54(100-24(7)81)47(31(16-73)108-65)112-62-36(85)49(95-19(2)76)43(93-9)27(12-69)104-62/h26-57,59-66,68-74,83-90H,11-17H2,1-10H3,(H,67,75)(H,91,92)/t26-,27-,28-,29-,30-,31-,32-,33+,34-,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56+,57+,59-,60+,61-,62-,63-,64-,65-,66+/m1/s1
• InChI Key: XOYXESIZZFUVRD-UVSAJTFZSA-N
• Popularity: 222 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₆H₁₀₁NO₄₉
• Molecular Weight: 1692.50 g/mol
• Exact Mass: 1691.5442186 g/mol
• Topological Polar Surface Area (TPSA): 711.00 Ų
• XlogP: -12.80

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.92%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.45%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.31%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.78%	99.17%
CHEMBL2581	P07339	Cathepsin D	88.62%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	87.52%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.15%	94.33%
CHEMBL3401	O75469	Pregnane X receptor	87.06%	94.73%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	86.09%	81.11%
CHEMBL5255	O00206	Toll-like receptor 4	85.13%	92.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.35%	95.89%
CHEMBL4040	P28482	MAP kinase ERK2	81.43%	83.82%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.06%	89.50%

Plants that contains it

• Aloe vera

Cross-Links

• PubChem: 72042
• LOTUS: LTS0125187
• wikiData: Q104667362