Compound ID	CDAMM02428
Common name	2-(Methylthiomethyl)-3-phenyl-2-propenal
IUPAC name	2-(methylsulfanylmethyl)-3-phenylprop-2-enal
Molecular formula	C₁₁H₁₂OS

Experimental data

Retention time	7.77
Adduct	[M+H]+
Actual mz	193.068
Theoretical mz	193.068
Error	1.43
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.4704

Identifiers and class information

Inchi key	QJDHQEQDIWDMOT-YRNVUSSQSA-N
Smiles	O=CC(=CC=1C=CC=CC1)CSC
Superclass	Phenylpropanoids and polyketides
Class	Cinnamaldehydes

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0037166
KNApSAcK ID
FooDB ID	FDB016162
DrugBank ID
ChEBI ID
Pubchem Compound ID	53395195
PlantCyc ID
UNPD ID
Coconut ID	CNP0352550
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	5
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	192.275
Computed dipole moment(dipole)	4.951
Total solvent accessible surface area (SASA)	446.567
Hydrophobic component of SASA (FOSA)	137.478
Hydrophilic component of SASA (FISA)	70.192
Pie component of the SASA (PISA)	201.73
Weakly polar component of the SASA (WPSA)	37.167
Total solvent accesible volume (volume)	721.992
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	2.5
Free energy of solvation of dipole (dip^2/V)	0.0339576
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.871565
Predicted polarizability in cubic angstroms (QPpolrz)	21.456
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.007
Predicted octanol/gas partition coefficient (QPlogPoct)	8.349
Predicted water/gas partition coefficient (QPlogPw)	4.016
Predicted octanol/water partition coefficient (QPlogPo/w)	2.68
Predicted aqueous solubility (QPlogS)	-2.697
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.356
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.572
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2139.27
Predicted brain/blood partition coefficient (QPlogBB)	-0.263
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1798.58
Predicted skin permeability, log Kp (QPlogKp)	-1.622
PM3 calculated ionization potential (IP(ev))	9.052
PM3 calculated electron affinity (EA(eV))	0.766
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	-0.167
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	100
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)	35.453
Number of nitrogen and oxygen atoms (#NandO)	1
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names