Theaflavin
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Theaflavin
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CAS No:
4670-05-7
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Formula:
C29H24O12
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Chemical Name:
Theaflavin
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Synonyms:
5H-Benzocyclohepten-5-one,1,8-bis[(2R,3R)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-;Theaflavin;Theaflavine;5H-Benzocyclohepten-5-one,3,4,6-trihydroxy-1,8-bis(3α,5,7-trihydroxy-2α-chromanyl)-;5H-Benzocyclohepten-5-one,1,8-bis(3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-,[2R-[2α(2R*,3R*),3α]]-;1,8-Bis[(2R,3R)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5H-benzocyclohepten-5-one;(-)-Theaflavin;Theaflavin 1;Xiayie;131486-05-0;47826-45-9
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CAS No:
Description
Theaflavin is a suitable natural inhibitor against influenza A (H1N1) neuraminidase.
Solid
Characteristics
218
0.6
Solid
1.6±0.1 g/cm3
237-240 °C (decomp) @ Solvent: Water
926.2±65.0 °C at 760 mmHg
314.3±27.8 °C
1.760
219.8 Ų [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards]
Theaflavin Use and Manufacturing
Theaflavin is a polyphenolic compound found in black tea. Theaflavin derivatives show anti-HIV-1 activity by targeting gp41. Theaflavin is a potent inhibitor of amyloid-β (Aβ) and α-synuclein (αS) fibrillogenesis. Theaflavin also shows potent anti-tumor and and antoxidant activities.
Computed Properties
Molecular Weight:564.5
XLogP3:0.6
Hydrogen Bond Donor Count:9
Hydrogen Bond Acceptor Count:12
Rotatable Bond Count:2
Exact Mass:564.12677620
Monoisotopic Mass:564.12677620
Topological Polar Surface Area:218
Heavy Atom Count:41
Complexity:1260
Defined Atom Stereocenter Count:4
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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