2-(2,3-Dihydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: f15162e1-6124-413e-a5d9-ea1812a5083a
• Taxonomy: Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols
• IUPAC Name: 2-(2,3-dihydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): C(C1C(C(C(C(O1)OCC(CO)O)O)O)O)O
• SMILES (Isomeric): C(C1C(C(C(C(O1)OCC(CO)O)O)O)O)O
• InChI: InChI=1S/C9H18O8/c10-1-4(12)3-16-9-8(15)7(14)6(13)5(2-11)17-9/h4-15H,1-3H2
• InChI Key: NHJUPBDCSOGIKX-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₈O₈
• Molecular Weight: 254.23 g/mol
• Exact Mass: 254.10016753 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: -3.40

Synonyms

• 2-(2,3-dihydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
• 38841-15-5
• 1-O-beta-D-Galactopyranosyl-sn-glycerol
• (2R)-Glycerol-O-beta-D-galactopyranoside
• (2S)-2,3-dihydropropylalpha-D-glucopyranoside
• 23202-74-6
• SCHEMBL13851826
• SCHEMBL20083165
• CHEBI:144569
• CHEBI:191711
• ZINC00901911
• PD045135
• FT-0669026
• FT-0669027

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	93.31%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.63%	91.11%
CHEMBL3589	P55263	Adenosine kinase	87.01%	98.05%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.08%	86.92%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.22%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.96%	97.29%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.28%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	81.28%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.61%	97.25%

Plants that contains it

• Lilium japonicum
• Lilium lancifolium

Cross-Links

• PubChem: 4302177
• LOTUS: LTS0244905
• wikiData: Q105179424