6-Methyl 2-galloylgalactarate

Details

• Internal ID: 7da7797c-4120-4a06-ad74-61d2c8b30709
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Sugar acids and derivatives > Glucuronic acid derivatives
• IUPAC Name: 3,4,5-trihydroxy-6-methoxy-6-oxo-2-(3,4,5-trihydroxybenzoyl)oxyhexanoic acid
• SMILES (Canonical): COC(=O)C(C(C(C(C(=O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O
• SMILES (Isomeric): COC(=O)C(C(C(C(C(=O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O
• InChI: InChI=1S/C14H16O12/c1-25-14(24)10(20)8(18)9(19)11(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: UVUGMMKTRWZGRA-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

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	97.15%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.70%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.37%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.61%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.76%	86.33%
CHEMBL3194	P02766	Transthyretin	86.29%	90.71%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.45%	100.00%
CHEMBL2535	P11166	Glucose transporter	82.72%	98.75%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	81.87%	94.42%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.88%	99.15%

Plants that contains it

• Phyllanthus emblica

Cross-Links

• PubChem: 75060827
• LOTUS: LTS0242744
• wikiData: Q105280104