Compound ID	CDAMM00986
Common name	3-(Methylthio)propanal
IUPAC name	3-methylsulfanylpropanal
Molecular formula	C₄H₈OS

Experimental data

Retention time	19.67
Adduct	[M+H]+
Actual mz	105.037
Theoretical mz	105.037
Error	3.58
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.8108

Identifiers and class information

Inchi key	CLUWOWRTHNNBBU-UHFFFAOYSA-N
Smiles	O=CCCSC
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Cinnamomum verum J. Presl

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

External sources

HMDB ID	HMDB0031857
KNApSAcK ID
FooDB ID	FDB008541
DrugBank ID
ChEBI ID	CHEBI:49017
Pubchem Compound ID	18635
PlantCyc ID	CPD-7036
UNPD ID
Coconut ID	CNP0136743
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	6
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)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	104.167
Computed dipole moment(dipole)	3.811
Total solvent accessible surface area (SASA)	312.195
Hydrophobic component of SASA (FOSA)	191.709
Hydrophilic component of SASA (FISA)	77.299
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	43.188
Total solvent accesible volume (volume)	456.953
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	2.5
Free energy of solvation of dipole (dip^2/V)	0.0317834
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.919008
Predicted polarizability in cubic angstroms (QPpolrz)	10.207
Predicted hexadecane/gas partition coefficient (QPlogPC16)	3.216
Predicted octanol/gas partition coefficient (QPlogPoct)	4.28
Predicted water/gas partition coefficient (QPlogPw)	2.812
Predicted octanol/water partition coefficient (QPlogPo/w)	0.317
Predicted aqueous solubility (QPlogS)	-0.348
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.125
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.843
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1831.77
Predicted brain/blood partition coefficient (QPlogBB)	-0.122
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1640.83
Predicted skin permeability, log Kp (QPlogKp)	-2.656
PM3 calculated ionization potential (IP(ev))	9.095
PM3 calculated electron affinity (EA(eV))	-0.027
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	-0.852
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	87.2
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)	38.207
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
Q9H4A4	RNPEP	Aminopeptidase B	T57818	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names