(1S,2R,3S,4S,5R,6R)-5-methoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4-tetrol

Details

• Internal ID: 1ee9fb60-c350-44f9-8f7e-392ee5e8be41
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (1S,2R,3S,4S,5R,6R)-5-methoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4-tetrol
• SMILES (Canonical): COC1C(C(C(C(C1OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O
• SMILES (Isomeric): CO[C@@H]1[C@H]([C@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)O
• InChI: InChI=1S/C13H24O11/c1-22-11-8(19)6(17)7(18)9(20)12(11)24-13-10(21)5(16)4(15)3(2-14)23-13/h3-21H,2H2,1H3/t3-,4+,5+,6+,7-,8+,9+,10-,11-,12-,13-/m1/s1
• InChI Key: RSYNCMYDVZFZBP-FPNDWEHVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₄O₁₁
• Molecular Weight: 356.32 g/mol
• Exact Mass: 356.13186158 g/mol
• Topological Polar Surface Area (TPSA): 190.00 Ų
• XlogP: -4.80

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.68%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.08%	91.11%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.19%	86.92%
CHEMBL226	P30542	Adenosine A1 receptor	82.65%	95.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.98%	99.17%

Plants that contains it

• Vigna angularis

Cross-Links

• PubChem: 162975245
• LOTUS: LTS0163157
• wikiData: Q105244967