(1S,4aS,5R,6S,7R,7aR)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4a,5,6,7-tetrol

Details

• Internal ID: 89a12f63-d115-4d43-9916-5ddef9d86599
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (1S,4aS,5R,6S,7R,7aR)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4a,5,6,7-tetrol
• InChI: InChI=1S/C14H22O11/c15-3-4-6(16)8(18)10(20)13(24-4)25-12-5-7(17)9(19)11(21)14(5,22)1-2-23-12/h1-2,4-13,15-22H,3H2/t4-,5+,6-,7-,8+,9+,10-,11-,12+,13+,14+/m1/s1
• InChI Key: KWWHGYMYSUQRHC-PAMUPTEPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₁₁
• Molecular Weight: 366.32 g/mol
• Exact Mass: 366.11621151 g/mol
• Topological Polar Surface Area (TPSA): 190.00 Ų
• XlogP: -4.40

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	95.37%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.79%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	89.04%	95.93%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.22%	86.92%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.41%	94.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.38%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.08%	94.45%

Plants that contains it

• Retzia capensis

Cross-Links

• PubChem: 163068334
• LOTUS: LTS0079094
• wikiData: Q105147185