General
Preferred name
METHYL VANILLATE
Synonyms
Methylvanillate ()
P&D ID
PD004190
CAS
3943-74-6
Tags
drug candidate
natural product
available
Drug Status
experimental
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 ]]
Cell lines
1
Organisms
0
Compound Sets
4
DrugBank
MedChem Express Bioactive Compound Library
Selleckchem Bioactive Compound Library
TargetMol Bioactive Compound Library
[[ a.name ]]
[[ ligand_id ]]
free of charge
External IDs
27
Properties
(calculated by RDKit )
Molecular Weight
182.06
Hydrogen Bond Acceptors
4
Hydrogen Bond Donors
1
Rotatable Bonds
2
Ring Count
1
Aromatic Ring Count
1
cLogP
1.19
TPSA
55.76
Fraction CSP3
0.22
Chiral centers
0.0
Largest ring
6.0
QED
0.7
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Pathway
NF-¦ÊB
Cytoskeletal Signaling
Stem Cells
Immunology/Inflammation
Metabolic Enzyme/Protease
NF-κB
Stem Cell/Wnt
Target
Wnt
Wnt/??catenin
Endogenous Metabolite
Reactive Oxygen Species
Wnt/beta-catenin
Source data
