D-Pinitol 2-O-alpha-D-Galactopyranosyl

Details

• Internal ID: e6bc7701-7618-4cf0-9738-18b94c74a9e5
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 5-methoxy-6-[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): COC1C(C(C(C(C1OC2C(C(C(C(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
• InChI Key: RSYNCMYDVZFZBP-UHFFFAOYSA-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

• Sodium isopropyl sulphate
• CHEBI:175578
• DTXSID401220247
• 2-O-a-D-Galactopyranosyl-3-O-methyl-D-chiro-inositol
• 2-O-alpha-D-Galactopyranosyl-3-O-methyl-D-chiro-inositol
• 5-methoxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4-tetrol
• 79391-03-0

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

• Simmondsia chinensis
• Vigna angularis

Cross-Links

• PubChem: 74427727
• LOTUS: LTS0204709
• wikiData: Q105244968