6-(1,3,4,5,6,7-Hexahydroxy-8-oxooctan-2-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Details

• Internal ID: 255f70c9-51e0-4202-a9ae-3d369f6e1365
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: 6-(1,3,4,5,6,7-hexahydroxy-8-oxooctan-2-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): C(C(C(C(C(C(C(C=O)O)O)O)O)O)OC1C(C(C(C(O1)C(=O)O)O)O)O)O
• SMILES (Isomeric): C(C(C(C(C(C(C(C=O)O)O)O)O)O)OC1C(C(C(C(O1)C(=O)O)O)O)O)O
• InChI: InChI=1S/C14H24O14/c15-1-3(17)5(18)7(20)8(21)6(19)4(2-16)27-14-11(24)9(22)10(23)12(28-14)13(25)26/h1,3-12,14,16-24H,2H2,(H,25,26)
• InChI Key: SVOJCMBCUXIIPI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₄O₁₄
• Molecular Weight: 416.33 g/mol
• Exact Mass: 416.11660544 g/mol
• Topological Polar Surface Area (TPSA): 255.00 Ų
• XlogP: -6.00

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.36%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.78%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.11%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	81.49%	83.82%

Plants that contains it

• Tussilago farfara

Cross-Links

• PubChem: 162896864
• LOTUS: LTS0182617
• wikiData: Q105262299