3,6-bis(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]-1,4-dioxane-2,5-dione

Details

• Internal ID: d50cf374-9dcf-41eb-b65a-307ce755b6d8
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
• IUPAC Name: 3,6-bis(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]-1,4-dioxane-2,5-dione
• SMILES (Canonical): C(C1C(C(C(C(O1)(C2(C(=O)OC(C(=O)O2)CO)CO)O)O)O)O)O
• SMILES (Isomeric): C([C@@H]1[C@@H]([C@@H]([C@H]([C@](O1)(C2(C(=O)OC(C(=O)O2)CO)CO)O)O)O)O)O
• InChI: InChI=1S/C12H18O12/c13-1-4-6(16)7(17)8(18)12(21,23-4)11(3-15)10(20)22-5(2-14)9(19)24-11/h4-8,13-18,21H,1-3H2/t4-,5?,6+,7+,8-,11?,12+/m1/s1
• InChI Key: KBQXKJGFQODGHT-LAOYOORDSA-N
• Popularity: 469 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₁₂
• Molecular Weight: 354.26 g/mol
• Exact Mass: 354.07982601 g/mol
• Topological Polar Surface Area (TPSA): 203.00 Ų
• XlogP: -3.50

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	93.59%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.38%	85.14%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.26%	86.92%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.42%	89.00%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	81.31%	92.32%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.37%	94.00%

Plants that contains it

• Allium sativum

Cross-Links

• PubChem: 129628330
• LOTUS: LTS0110247
• wikiData: Q104397221