Compound ID	CDAMM01396
Common name	Imidazole-4-acetaldehyde
IUPAC name	2-(1H-imidazol-5-yl)acetaldehyde
Molecular formula	C₅H₆N₂O

Experimental data

Retention time	3.1
Adduct	[2M+H]+
Actual mz	221.105
Theoretical mz	221.103
Error	9.15
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.7434

Identifiers and class information

Inchi key	MQSRGWNVEZRLDK-UHFFFAOYSA-N
Smiles	O=CCC1=CN=CN1
Superclass	Organoheterocyclic compounds
Class	Azoles

Plant source

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

External sources

HMDB ID	HMDB0003905
KNApSAcK ID
FooDB ID	FDB023247
DrugBank ID
ChEBI ID	CHEBI:27398
Pubchem Compound ID	150841
PlantCyc ID	IMIDAZOLE_ACETALDEHY
UNPD ID
Coconut ID	CNP0083568
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	4
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	0
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	2
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	110.115
Computed dipole moment(dipole)	1.648
Total solvent accessible surface area (SASA)	303.051
Hydrophobic component of SASA (FOSA)	68.054
Hydrophilic component of SASA (FISA)	130.392
Pie component of the SASA (PISA)	104.606
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	444.865
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	2.5
Free energy of solvation of dipole (dip^2/V)	0.0061046
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.929966
Predicted polarizability in cubic angstroms (QPpolrz)	11.364
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.011
Predicted octanol/gas partition coefficient (QPlogPoct)	4.605
Predicted water/gas partition coefficient (QPlogPw)	4.068
Predicted octanol/water partition coefficient (QPlogPo/w)	0.622
Predicted aqueous solubility (QPlogS)	-0.34
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.551
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.164
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	574.641
Predicted brain/blood partition coefficient (QPlogBB)	-0.562
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	271.823
Predicted skin permeability, log Kp (QPlogKp)	-3.362
PM3 calculated ionization potential (IP(ev))	9.51
PM3 calculated electron affinity (EA(eV))	-0.279
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	-0.844
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	79.975
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	0
Van der Waals surface area (PSA)	65.46
Number of nitrogen and oxygen atoms (#NandO)	3
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P24046	GABRR1	GABA receptor rho-1 subunit	T99665	SEA
Q9H3N8	HRH4	Histamine H4 receptor	T26500	SEA
P19801	AOC1	Diamine oxidase	T77546	SEA
P28476	GABRR2	GABA(A) receptor rho2	T90682	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T26500	DI0037	Asthma	[ICD-11: CA23]	Q9H3N8	HRH4
T26500	DI0039	Atopic eczema	[ICD-11: EA80]	Q9H3N8	HRH4
T26500	DI0351	Psoriasis	[ICD-11: EA90]	Q9H3N8	HRH4
T26500	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	Q9H3N8	HRH4
T26500	DI0432	Vasomotor/allergic rhinitis	[ICD-11: CA08]	Q9H3N8	HRH4