Methyl 4-O-galloylchlorogenate

Details

• Internal ID: 3e32f89d-70b7-4bc0-a2f3-2074f381060a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclitols and derivatives > Quinic acids and derivatives
• IUPAC Name: [(1R,2R,4S,6R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,6-dihydroxy-4-methoxycarbonylcyclohexyl] 3,4,5-trihydroxybenzoate
• SMILES (Canonical): COC(=O)C1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O
• SMILES (Isomeric): COC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O
• InChI: InChI=1S/C24H24O13/c1-35-23(33)24(34)9-17(29)21(37-22(32)12-7-15(27)20(31)16(28)8-12)18(10-24)36-19(30)5-3-11-2-4-13(25)14(26)6-11/h2-8,17-18,21,25-29,31,34H,9-10H2,1H3/b5-3+/t17-,18-,21-,24+/m1/s1
• InChI Key: VMLJFBIJZLTOFL-IVBQVISXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₄O₁₃
• Molecular Weight: 520.40 g/mol
• Exact Mass: 520.12169082 g/mol
• Topological Polar Surface Area (TPSA): 221.00 Ų
• XlogP: 1.10

Synonyms

• H8UKK3KS79
• (1R,2R,4S,6R)-2-(((2E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-4,6-dihydroxy-4-(methoxycarbonyl)cyclohexyl 3,4,5-trihydroxybenzoate
• 574747-58-3
• Benzoic acid, 3,4,5-trihydroxy-, (1R,2R,4S,6R)-2-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-4,6-dihydroxy-4-(methoxycarbonyl)cyclohexyl ester
• Benzoic acid, 3,4,5-trihydroxy-, (1R,2R,4S,6R)-2-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-4,6-dihydroxy-4-(methoxycarbonyl)cyclohexyl ester
• UNII-H8UKK3KS79
• CHEMBL459400

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	99.89%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.49%	91.49%
CHEMBL4208	P20618	Proteasome component C5	94.57%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.33%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.49%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.11%	96.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	91.94%	85.31%
CHEMBL221	P23219	Cyclooxygenase-1	91.57%	90.17%
CHEMBL3194	P02766	Transthyretin	90.84%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.62%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.52%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.23%	89.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	86.71%	83.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.99%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.67%	97.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.25%	95.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.61%	91.07%
CHEMBL2581	P07339	Cathepsin D	84.24%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	82.16%	91.19%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.55%	92.62%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.40%	91.03%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.24%	90.24%
CHEMBL3788	O00444	Serine/threonine-protein kinase PLK4	81.19%	83.65%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.59%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.15%	96.95%

Plants that contains it

• Alangium grisolleoides
• Cryptocarya alba
• Goniothalamus amuyon
• Manilkara zapota
• Uvaria griffithii
• Zephyranthes citrina

Cross-Links

• PubChem: 10951440
• NPASS: NPC306343
• ChEMBL: CHEMBL459400
• LOTUS: LTS0038297
• wikiData: Q105289048