Prodelphinidin B3

Base Information

• Chemical Name: Prodelphinidin B3
• CAS No.: 78362-05-7
• Molecular Formula: C30H26 O14
• Molecular Weight: 610.528
• UNII: YKF63X6RDD
• ChEMBL ID: CHEMBL2414346
• DSSTox Substance ID: DTXSID001030248
• Nikkaji Number: J387.905D
• Wikidata: Q105245091
• Wikipedia: Prodelphinidin_B3
• Mol file: 78362-05-7.mol

Synonyms:Prodelphinidin B3;78362-05-7;(+)-Prodelphinidin B3;YKF63X6RDD;(2R,3S)-2-(3,4,5-Trihydroxyphenyl)-8-[(2R,3S,4S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol;(4,8'-Bi-2H-1-benzopyran)-3,3',5,5',7,7'-hexol, 3,3',4,4'-tetrahydro-2,2'-bis(3,4,5-trihydroxyphenyl)-, (2R,2'R,3S,3'S,4S)-;ProdelphinidinB3;UNII-YKF63X6RDD;CHEMBL2414346;DTXSID001030248;Gallocatechin-(4alpha->8)-gallocatechin;GALLOCATECHIN-(4.ALPHA.->8)-GALLOCATECHIN

Chemical Property of Prodelphinidin B3

Chemical Property:

• Boiling Point: 946.8±65.0 °C(Predicted)
• PKA: 9.02±0.15(Predicted)
• PSA: 261.22000
• Density: 1.817±0.06 g/cm3(Predicted)
• LogP: 2.40620
• Storage Temp.: −20°C
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 12
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 3
• Exact Mass: 610.13225550
• Heavy Atom Count: 44
• Complexity: 965

Purity/Quality:

ProdelphinidinB3 ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O
• Isomeric SMILES: C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O
• Uses: Prodelphinidin B3 is a polymeric tannin composed of Gallocatechin (G188990) and can be synthesized from (-)-Epigallocatechin Gallate (E588500), a tumor-inhibiting constituent of green tea.