General
Preferred name
Ergothioneine
Synonyms
L-(+)-Ergothioneine ()
P&D ID
PD018908
CAS
497-30-3
Tags
drug candidate
natural product
available
Drug Status
investigational
Probe control
Probe control not defined
Orthogonal probes
0
No orthogonal probes found
Similar probes
0
No structurally similar probes found
Structure
P&D probe-likeness score
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
[[ p.pathway_name ]]
[[ compound.targets[tid].gene_name ]]
Compound Sets
5
Cayman Chemical Bioactives
DrugBank
MedChem Express Bioactive Compound Library
Selleckchem Bioactive Compound Library
TargetMol Bioactive Compound Library
[[ a.name ]]
[[ ligand_id ]]
free of charge
External IDs
31
Properties
(calculated by RDKit )
Molecular Weight
229.09
Hydrogen Bond Acceptors
3
Hydrogen Bond Donors
2
Rotatable Bonds
4
Ring Count
1
Aromatic Ring Count
1
cLogP
-0.56
TPSA
71.71
Fraction CSP3
0.56
Chiral centers
1.0
Largest ring
5.0
QED
0.54
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Pathway
oxidation-reduction
MAPK/ERK Pathway
Metabolic Enzyme/Protease
NF-κB
PI3K/Akt/mTOR
Target
antioxidant
Akt
Endogenous Metabolite
Keap1-Nrf2
p38 MAPK
Source data
