Theaflavin 3
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Theaflavin 3
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CAS No:
30462-35-2
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Formula:
C43H32O20
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Chemical Name:
Theaflavin 3
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Synonyms:
Benzoic acid,3,4,5-trihydroxy-,1,1′-[(3,4,6-trihydroxy-5-oxo-5H-benzocycloheptene-1,8-diyl)bis[(2R,3R)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-2,3-diyl]] ester;Benzoic acid,3,4,5-trihydroxy-,(3,4,6-trihydroxy-5-oxo-5H-benzocycloheptene-1,8-diyl)bis(3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-2,3-diyl) ester,[2R-[2α(2R*,3R*),3α]]-;Benzoic acid,3,4,5-trihydroxy-,(3,4,6-trihydroxy-5-oxo-5H-benzocycloheptene-1,8-diyl)bis[(2R,3R)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-2,3-diyl] ester;Theaflavin 3,3′-digallate;Theaflavin 3,3′-di-O-gallate;Theaflavin 3;TF3
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CAS No:
Description
Theaflavin 3,3'-digallate (TF3), the typical pigment in black tea, is a good antitumor agent. Theaflavin 3,3'-digallate is generally regarded as the effective component for the inhibitory effects against carcinogenesis without adverse side effects by affecting multiple signal transduction pathways, such as upregulating p53 and p21, inhibiting phosphorylation of the cell survival protein Akt and MAPK pathway, downregulation of NF-κB, shifting the ratio between pro-/antiapoptotic proteins.
Solid
Characteristics
351.12000
3.88
2.0±0.1 g/cm3
226~230℃
1324.7±65.0 °C at 760 mmHg
402.9±27.8 °C
1.908
0.0004517 mg/L @ 25 °C (est)
Computed Properties
Molecular Weight:868.7
XLogP3:3
Hydrogen Bond Donor Count:13
Hydrogen Bond Acceptor Count:20
Rotatable Bond Count:8
Exact Mass:868.14869341
Monoisotopic Mass:868.14869341
Topological Polar Surface Area:351
Heavy Atom Count:63
Complexity:1950
Undefined Atom Stereocenter Count:4
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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