1-Methyl 2-galloylgalactarate

Details

• Internal ID: e79e87d2-b768-4374-ad9f-aa20e858bee6
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Sugar acids and derivatives > Glucuronic acid derivatives
• IUPAC Name: 2,3,4-trihydroxy-6-methoxy-6-oxo-5-(3,4,5-trihydroxybenzoyl)oxyhexanoic acid
• SMILES (Canonical): COC(=O)C(C(C(C(C(=O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O
• SMILES (Isomeric): COC(=O)C(C(C(C(C(=O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O
• InChI: InChI=1S/C14H16O12/c1-25-14(24)11(9(19)8(18)10(20)12(21)22)26-13(23)4-2-5(15)7(17)6(16)3-4/h2-3,8-11,15-20H,1H3,(H,21,22)
• InChI Key: XDMSDABSDRMKOO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆O₁₂
• Molecular Weight: 376.27 g/mol
• Exact Mass: 376.06417594 g/mol
• Topological Polar Surface Area (TPSA): 211.00 Ų
• XlogP: -1.60

Synonyms

• SCHEMBL13456982

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	96.74%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.60%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.60%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.00%	86.33%
CHEMBL3194	P02766	Transthyretin	85.59%	90.71%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.70%	100.00%
CHEMBL2581	P07339	Cathepsin D	83.75%	98.95%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.41%	94.42%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	81.35%	83.00%
CHEMBL3401	O75469	Pregnane X receptor	81.16%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.98%	99.15%

Plants that contains it

• Phyllanthus emblica

Cross-Links

• PubChem: 75060005
• LOTUS: LTS0123932
• wikiData: Q105325906