General
Preferred name
THEAFLAVIN 3'-O-GALLATE
Synonyms
Theaflavin 2B ()
Theaflavin-3'-gallate ()
P&D ID
PD158045
CAS
28543-07-9
Tags
available
Structure
Probe scores
P&D probe-likeness score
[[ v.score ]]%
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Description
(extracted from source data)
DESCRIPTION Theaflavin-3'-gallate is a monomer of theaflavins found in black tea, which has anti-UVB damage activity and inhibits cell apoptosis and necroptosis. Theaflavin-3'-gallate acts as a pro-oxidant and induces oxidative stress in cancer cells, inhibiting xanthine oxidase (OX), with an IC50 of 7.6 ¦ÌM[1][2][3].
PRICE 343
DESCRIPTION Theaflavin-3'-Gallate (Theaflavin 2B) usually comes from the leaves of Camellia sinensis (L.) O. Kuntze. Theaflavin-3'-gallate, act as prooxidants and induce oxidative stress, with carcinoma cells more sensitive than normal fibroblasts. (TargetMol Bioactive Compound Library)
Compound Sets
3
MedChem Express Bioactive Compound Library
HY-N0244
Selleckchem Bioactive Compound Library
theaflavin-3-gallate
TargetMol Bioactive Compound Library
T4S0553
External IDs
26
Properties
(calculated by RDKit )
Molecular Weight
716.14
Hydrogen Bond Acceptors
16
Hydrogen Bond Donors
11
Rotatable Bonds
4
Ring Count
7
Aromatic Ring Count
5
cLogP
3.19
TPSA
284.36
Fraction CSP3
0.17
Chiral centers
4.0
Largest ring
7.0
QED
0.09
Structural alerts
0
No structural alerts detected
Custom attributes
(extracted from source data)
Target
Apoptosis
Necroptosis
Xanthine oxidase
Xanthine Oxidase, Apoptosis related, Autophagy
Pathway
Metabolic Enzyme/Protease
Source data