alpha-Pedunculagin

Base Information

• Chemical Name: alpha-Pedunculagin
• CAS No.: 7045-42-3
• Molecular Formula: C34H24 O22
• Molecular Weight: 0
• UNII: 1KN18B7Y0X
• ChEMBL ID: CHEMBL4176840
• Metabolomics Workbench ID: 69413
• Pharos Ligand ID: WV5NKKARWYZ7
• Wikidata: Q105122820
• Wikipedia: Pedunculagin
• Mol file: 7045-42-3.mol

Synonyms:alpha-pedunculagin;cyclic 2,3:4,6-bis(4,4',5,5',6,6'-hexahydroxydiphenate)-alpha-D-glucopyranose;cyclic 2,3:4,6-bis(4,4',5,5',6,6'-hexahydroxydiphenate)-beta-D-glucopyranose;pedunculagin;pedunculagin I;pedunculagin II;pedunculagin, R-isomer;platycaryanin D

Chemical Property of alpha-Pedunculagin

Chemical Property:

• PSA: 385.26000
• LogP: 0.50800
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 13
• Hydrogen Bond Acceptor Count: 22
• Rotatable Bond Count: 0
• Exact Mass: 784.07592239
• Heavy Atom Count: 56
• Complexity: 1510

Purity/Quality:

99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O
• Isomeric SMILES: C1[C@@H]2[C@H]([C@H]3[C@H]([C@H](O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O
• Uses: Cyclic 2,3:4,6-bis[(1S)-4,4'',5,5'',6,6''-hexahydroxy[1,1''-biphenyl]-2,2''-dicarboxylate] α-D-Glucopyranoseinhibit α-glucosidase activity and reduce starch digestibility.