General
Preferred name
PROTOCATECHUALDEHYDE
Synonyms
protocatechuic aldehyde ()
Rancinamycin IV ()
Catechaldehyde ()
3,4-Dihydroxybenzaldehyde ()
P&D ID
PD071988
CAS
139-85-5
Tags
natural product
drug
available
Approved by
FDA
Drug Status
experimental
approved
Structure
Probe scores
P&D probe-likeness score
[[ v.score ]]%
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Cell lines
4
Organisms
0
Compound Sets
8
Cayman Chemical Bioactives
27547
DrugBank
DB11268
DrugCentral
4612
DrugCentral Approved Drugs
4612
DrugMAP
DM4O3DW
MedChem Express Bioactive Compound Library
HY-N0295
Selleckchem Bioactive Compound Library
3-4-dihydroxybenzaldehyde
TargetMol Bioactive Compound Library
T3018
External IDs
36
Properties
(calculated by RDKit )
Molecular Weight
138.03
Hydrogen Bond Acceptors
3
Hydrogen Bond Donors
2
Rotatable Bonds
1
Ring Count
1
Aromatic Ring Count
1
cLogP
0.91
TPSA
57.53
Fraction CSP3
0.0
Chiral centers
0.0
Largest ring
6.0
QED
0.45
Structural alerts
0
No structural alerts detected
Custom attributes
(extracted from source data)
Pathway
NF-¦ÊB
Anti-infection
Immunology/Inflammation
Metabolic Enzyme/Protease
NF-κB
Target
Bacterial
Endogenous Metabolite
Reactive Oxygen Species
Source data