General
Preferred name
VANILLIN
Synonyms
Vanillaldehyde ()
p-Hydroxy-m-methoxybenzaldehyde ()
p-Vanillin ()
m-Methoxy-p-hydroxybenzaldehyde ()
FEMA 3107 ()
Lioxin ()
Zimco ()
T83193 ()
Methylprotocatechuic aldehyde ()
vanilline ()
FEMA NO. 3107 ()
H-0264 ()
NPLC-0145 ()
4-hydroxy-3-methoxy-benzyldehyde ()
Vanillic aldehyde ()
Vanillin melting point standard ()
Vanillin, natural ()
NSC-15351 ()
NSC-403658 ()
Rhovanil ()
NSC-48383 ()
P&D ID
PD010486
CAS
121-33-5
Tags
drug candidate
natural product
available
Drug indication
Pharmaceutic Aid (flavor)
Discovery agent
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()] ]]
Description
(extracted from source data)
DESCRIPTION
Natural extract of the vanilla bean, now also available as a synthetic compound.
(GtoPdb)
[[ p.pathway_name ]]
[[ compound.targets[tid].gene_name ]]
Compound Sets
12
Cayman Chemical Bioactives
ChEMBL Drugs
Concise Guide to Pharmacology 2023/24
Drug Repurposing Hub
DrugMAP
Enamine BioReference Compounds
Guide to Pharmacology
MedChem Express Bioactive Compound Library
NPC Screening Collection
Selleckchem Bioactive Compound Library
TargetMol Bioactive Compound Library
The Spectrum Collection
[[ a.name ]]
[[ ligand_id ]]
free of charge
External IDs
44
Molecular Weight
152.05
Hydrogen Bond Acceptors
3
Hydrogen Bond Donors
1
Rotatable Bonds
2
Ring Count
1
Aromatic Ring Count
1
cLogP
1.21
TPSA
46.53
Fraction CSP3
0.12
Chiral centers
0.0
Largest ring
6.0
QED
0.65
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
MOA
Endogenous Metabolite
Target
ABAT, ALDH5A1
Pathway
Metabolic Enzyme/Protease
Source data
