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Chemical structure of Theaflavin 3,3'-digallate

GC41573

Theaflavin 3,3'-digallate

Also known as [(2R,3R)-2-[1-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

Theaflavin 3,3'-digallate (TF-3; ZP10) is a potent inhibitor of Zika virus (ZIKV) protease with an IC50 value of 2·3μM

ChemicalCAS30462-35-2MW868.7FormulaC43H32O20
CAS number
30462-35-2
Molecular weight
868.7
Formula
C43H32O20
Solubility
DMF： 25 mg/ml,DMF：PBS(pH 7·2)(1：6)： 0·14 mg/ml,DMSO： 10 mg/ml,Ethanol： 10 mg/ml
InChIKey
ZEASWHWETFMWCV-ISBUVJFSSA-N
Catalogue number
GC41573
Brand
GLPBIO
Computed properties PubChem CID 467320 · XLogP 3 · TPSA 351 Ų · H-bond donors 13
XLogP
3
TPSA
351 Ų
H-bond donors
13
H-bond acceptors
20
Rotatable bonds
8
Heavy atoms
63

SMILES C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=O)C(=C4C(=C3)C(=CC(=C4O)O)[C@@H]5[C@@H](CC6=C(C=C(C=C6O5)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O

Computed descriptors from PubChem (CID 467320), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

Ordering in Israel

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