D-Gluconic acid, 6-ester with N,N-dimethylglycine

Details

• Internal ID: 1205f943-605e-4a8a-b5cf-53bdfa5cd7c1
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters
• IUPAC Name: 6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoic acid
• SMILES (Canonical): CN(C)CC(=O)OCC(C(C(C(C(=O)O)O)O)O)O
• SMILES (Isomeric): CN(C)CC(=O)OCC(C(C(C(C(=O)O)O)O)O)O
• InChI: InChI=1S/C10H19NO8/c1-11(2)3-6(13)19-4-5(12)7(14)8(15)9(16)10(17)18/h5,7-9,12,14-16H,3-4H2,1-2H3,(H,17,18)
• InChI Key: ZQTHOIGMSJMBLM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₉NO₈
• Molecular Weight: 281.26 g/mol
• Exact Mass: 281.11106656 g/mol
• Topological Polar Surface Area (TPSA): 148.00 Ų
• XlogP: -5.00

Synonyms

• Pangamic Acid_major
• DTXSID90864299
• 6-O-(N,N-Dimethylglycyl)hexonic acid

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	96.79%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	94.11%	83.82%
CHEMBL2581	P07339	Cathepsin D	88.97%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.55%	99.17%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.89%	98.75%

Plants that contains it

• Cicer arietinum

Cross-Links

• PubChem: 12797290
• LOTUS: LTS0223970
• wikiData: Q104394851