Compound ID	CDAMM01356
Common name	Cinnamaldehyde
IUPAC name	3-phenylprop-2-enal
Molecular formula	C₉H₈O

Experimental data

Retention time	10.42
Adduct	[M+H]+
Actual mz	133.067
Theoretical mz	133.065
Error	14.46
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.1142

Identifiers and class information

Inchi key	KJPRLNWUNMBNBZ-QPJJXVBHSA-N
Smiles	O=CC=CC=1C=CC=CC1
Superclass	Phenylpropanoids and polyketides
Class	Cinnamaldehydes

Plant source

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

External sources

HMDB ID	HMDB0003441
KNApSAcK ID	C00002725
FooDB ID	FDB008781
DrugBank ID
ChEBI ID	CHEBI:16731
Pubchem Compound ID	307
PlantCyc ID	CINNAMALDEHYDE
UNPD ID	UNPD152606
Coconut ID	CNP0279382
LipidMAPS ID
NANPDB ID	NANPDB_5231

Pharmacokinetic properties

Number of descriptor values(#stars)	3
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)	3
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	132.162
Computed dipole moment(dipole)	4.814
Total solvent accessible surface area (SASA)	356.194
Hydrophobic component of SASA (FOSA)	45.406
Hydrophilic component of SASA (FISA)	84.595
Pie component of the SASA (PISA)	226.194
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	547.467
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	2
Free energy of solvation of dipole (dip^2/V)	0.0423323
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.908622
Predicted polarizability in cubic angstroms (QPpolrz)	15.989
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.467
Predicted octanol/gas partition coefficient (QPlogPoct)	6.345
Predicted water/gas partition coefficient (QPlogPw)	3.998
Predicted octanol/water partition coefficient (QPlogPo/w)	1.87
Predicted aqueous solubility (QPlogS)	-1.608
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.311
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.089
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1562.02
Predicted brain/blood partition coefficient (QPlogBB)	-0.3
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	801.126
Predicted skin permeability, log Kp (QPlogKp)	-1.994
PM3 calculated ionization potential (IP(ev))	9.505
PM3 calculated electron affinity (EA(eV))	0.919
Number of likely metabolic reactions (#metab)	0
Prediction of binding to human serum albumin (QPlogKhsa)	-0.455
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	95.057
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)	38.361
Number of nitrogen and oxygen atoms (#NandO)	1
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
Q14833	GRM4	Metabotropic glutamate receptor 4	T99402	SEA
P05067	APP	Beta amyloid A4 protein	T87024	SEA
P19838	NFKB1	Nuclear factor NF-kappa-B p105 subunit	T83145	SEA
P27338	MAOB	Monoamine oxidase B	T83011	SEA
O75762	TRPA1	Transient receptor potential cation channel subfamily A member 1	T84040	SwissTargetPrediction
P10636	MAPT	Microtubule-associated protein tau	T45593	SEA
P19438	TNFRSF1A	Tumor necrosis factor receptor R1	T86552	SEA
P37840	SNCA	Alpha-synuclein	T03644	SEA
Q16236	NFE2L2	Nuclear factor erythroid 2-related factor 2	T88505	SEA
O75884	RBBP9	Putative hydrolase RBBP9	T12084	SEA
Q12882	DPYD	Dihydropyrimidine dehydrogenase	T75890	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T99402	DI0331	Parkinsonism	[ICD-11: 8A00]	Q14833	GRM4
T87024	DI0025	Alzheimer disease	[ICD-11: 8A20]	P05067	APP
T87024	DI0122	Diagnostic imaging	[ICD-11: N.A.]	P05067	APP
T83145	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	P19838	NFKB1
T83145	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P19838	NFKB1
T83011	DI0115	Dementia	[ICD-11: 6D80-6D8Z]	P27338	MAOB
T83011	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P27338	MAOB
T83011	DI0190	Hypertension	[ICD-11: BA00-BA04]	P27338	MAOB
T83011	DI0243	Malaria	[ICD-11: 1F40-1F45]	P27338	MAOB
T83011	DI0264	Migraine	[ICD-11: 8A80]	P27338	MAOB
T83011	DI0331	Parkinsonism	[ICD-11: 8A00]	P27338	MAOB
T84040	DI0422	Upper respiratory tract disorder	[ICD-11: CA0Z]	O75762	TRPA1
T45593	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	P10636	MAPT
T45593	DI0025	Alzheimer disease	[ICD-11: 8A20]	P10636	MAPT
T45593	DI0265	Mild neurocognitive disorder	[ICD-11: 6D71]	P10636	MAPT
T86552	DI0060	Brain cancer	[ICD-11: 2A00]	P19438	TNFRSF1A
T86552	DI0321	Ovarian cancer	[ICD-11: 2C73]	P19438	TNFRSF1A
T03644	DI0025	Alzheimer disease	[ICD-11: 8A20]	P37840	SNCA
T03644	DI0044	Autonomic nervous system disorder	[ICD-11: 8D87]	P37840	SNCA
T03644	DI0331	Parkinsonism	[ICD-11: 8A00]	P37840	SNCA
T88505	DI0038	Ataxic disorder	[ICD-11: 8A03]	Q16236	NFE2L2
T75890	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q12882	DPYD