(2S,3S,4S,5R,6R)-2-[[(1S,4aS,5S,7aS)-5-hydroxy-4-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 45de10a0-a8df-4ab8-9527-96166533cb00
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (2S,3S,4S,5R,6R)-2-[[(1S,4aS,5S,7aS)-5-hydroxy-4-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): C1=CC(C2C1C(OC=C2CO)OC3C(C(C(C(O3)CO)O)O)O)O
• SMILES (Isomeric): C1=C[C@@H]([C@H]2[C@H]1[C@@H](OC=C2CO)O[C@H]3[C@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O
• InChI: InChI=1S/C15H22O9/c16-3-6-5-22-14(7-1-2-8(18)10(6)7)24-15-13(21)12(20)11(19)9(4-17)23-15/h1-2,5,7-21H,3-4H2/t7-,8-,9+,10+,11-,12-,13-,14-,15-/m0/s1
• InChI Key: RPLYFIDPUPZXQC-NPDLCGSQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₉
• Molecular Weight: 346.33 g/mol
• Exact Mass: 346.12638228 g/mol
• Topological Polar Surface Area (TPSA): 149.00 Ų
• XlogP: -3.00

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.58%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.35%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	88.74%	95.93%
CHEMBL3401	O75469	Pregnane X receptor	85.96%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.77%	86.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.69%	97.09%
CHEMBL3589	P55263	Adenosine kinase	82.88%	98.05%

Plants that contains it

• Mentzelia decapetala

Cross-Links

• PubChem: 163098963
• LOTUS: LTS0048958
• wikiData: Q105242771