[4-[3,5-Dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[6-[2-[3-[5-[4-[3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate

Details

• Internal ID: 4b3f9bc7-73ae-4767-8ed7-fbed7482d1bf
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides > Oligosaccharide sulfates
• IUPAC Name: [4-[3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[6-[2-[3-[5-[4-[3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate
• InChI: InChI=1S/C58H98O63S6/c1-13-39(111-53-37(75)43(27(65)19(109-53)11-103-124(83,84)85)113-51-35(73)41(95-3)25(63)17(107-51)9-101-122(77,78)79)33(71)47(115-49-31(69)23(61)15(59)5-97-49)57(105-13)117-45-29(67)21(120-126(89,90)91)7-99-55(45)119-56-46(30(68)22(8-100-56)121-127(92,93)94)118-58-48(116-50-32(70)24(62)16(60)6-98-50)34(72)40(14(2)106-58)112-54-38(76)44(28(66)20(110-54)12-104-125(86,87)88)114-52-36(74)42(96-4)26(64)18(108-52)10-102-123(80,81)82/h13-76H,5-12H2,1-4H3,(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)
• InChI Key: KJWYRJIUGYNCOB-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₉₈O₆₃S₆
• Molecular Weight: 1995.80 g/mol
• Exact Mass: 1994.2789012 g/mol
• Topological Polar Surface Area (TPSA): 990.00 Ų
• XlogP: -19.10

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.88%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	92.44%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.34%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.83%	98.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.00%	97.36%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.71%	96.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	87.26%	95.83%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.88%	96.77%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.46%	86.92%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.97%	92.94%
CHEMBL5255	O00206	Toll-like receptor 4	85.82%	92.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.83%	94.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.48%	95.89%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	82.89%	92.78%
CHEMBL2179	P04062	Beta-glucocerebrosidase	82.48%	85.31%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.62%	94.00%
CHEMBL1871	P10275	Androgen Receptor	81.04%	96.43%
CHEMBL340	P08684	Cytochrome P450 3A4	80.83%	91.19%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.42%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.24%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.04%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74000181
• LOTUS: LTS0083996
• wikiData: Q105142028