5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 2,3,4-trihydroxybenzoate

• ChemBase ID: 106042
• Molecular Formular: C22H18O11
• Molecular Mass: 458.37172
• Monoisotopic Mass: 458.0849114
• SMILES: Oc1cc(O)c2CC(OC(=O)c3ccc(O)c(O)c3O)C(Oc2c1)c1cc(O)c(O)c(O)c1
• Canonical SMILES: Oc1cc(O)c2c(c1)OC(C(C2)OC(=O)c1ccc(c(c1O)O)O)c1cc(O)c(c(c1)O)O
• InChI: InChI=1S/C22H18O11/c23-9-5-13(25)11-7-17(33-22(31)10-1-2-12(24)20(30)18(10)28)21(32-16(11)6-9)8-3-14(26)19(29)15(27)4-8/h1-6,17,21,23-30H,7H2
• InChIKey: ZJONSYFOVDKINV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 2,3,4-trihydroxybenzoate
• IUPAC Traditional name: 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 2,3,4-trihydroxybenzoate
• Synonyms: (-)-EPIGALLOCATECHIN GALLATE

Database IDs

• CAS Number: 989-51-5
• PubChem SID: 162093883
• PubChem CID: 44134699

CALCULATED PROPERTIES

• Acid pKa: 8.277208
• H Acceptors: 10
• H Donor: 8
• LogD (pH = 5.5): 3.7254257
• LogD (pH = 7.4): 3.6704793
• Log P: 3.7261455
• Molar Refractivity: 111.7453 cm^3
• Polarizability: 42.6333 Å^3
• Polar Surface Area: 197.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 2-8°C
• RTECS: KB5200000

Product Information

• Purity: >95%

DETAILS

MP Biomedicals - 02199165

Purity: >95% by HPLC. Tumor-inhibiting constituent of green tea.

MP Biomedicals - 02196064

Tumor-inhibiting constituent of green tea.

REFERENCES

• Yamane, T., et al., Cancer Res., 55 : 2081 (1995).