4-O-Methylglucuronic acid

Details

• Internal ID: c39ab352-a1b2-4503-9858-002e66a7fc47
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Sugar acids and derivatives > Glucuronic acid derivatives
• IUPAC Name: (2S,3S,4R,5R)-2,4,5-trihydroxy-3-methoxy-6-oxohexanoic acid
• SMILES (Canonical): COC(C(C(C=O)O)O)C(C(=O)O)O
• SMILES (Isomeric): CO[C@@H]([C@@H]([C@H](C=O)O)O)[C@@H](C(=O)O)O
• InChI: InChI=1S/C7H12O7/c1-14-6(5(11)7(12)13)4(10)3(9)2-8/h2-6,9-11H,1H3,(H,12,13)/t3-,4+,5-,6-/m0/s1
• InChI Key: QGGOCWIJGWDKHC-FSIIMWSLSA-N
• Popularity: 291 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₂O₇
• Molecular Weight: 208.17 g/mol
• Exact Mass: 208.05830272 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: -2.00

Synonyms

• 4-O-methyl-D-glucuronic acid
• 2463-49-2
• 4120-73-4
• (2S,3S,4R,5R)-2,4,5-trihydroxy-3-methoxy-6-oxohexanoic acid
• 4-O-Methylhexuronic acid
• SCHEMBL76123
• Glucuronic acid, 4-O-methyl-
• DTXSID90947556
• rel-(2S,3S,4R,5R)-2,4,5-Trihydroxy-3-methoxy-6-oxohexanoic 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	92.27%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.48%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.20%	99.17%
CHEMBL2581	P07339	Cathepsin D	81.33%	98.95%

Plants that contains it

• Vachellia tortuosa

Cross-Links

• PubChem: 151010
• LOTUS: LTS0076824
• wikiData: Q82925366