Compound ID	CDAMM01167
Common name	trans-3-Methylsulfinyl-2-propenol
IUPAC name	3-methylsulfinylprop-2-en-1-ol
Molecular formula	C₄H₈O₂S

Experimental data

Retention time	12.14
Adduct	[M+H]+
Actual mz	121.034
Theoretical mz	121.032
Error	11.77
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.9562

Identifiers and class information

Inchi key	IGAOAQJXSUUNIL-DUXPYHPUNA-N
Smiles	O=S(C=CCO)C
Superclass	Organosulfur compounds
Class	Sulfoxides

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00032371
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	72809969
PlantCyc ID
UNPD ID	UNPD74728
Coconut ID	CNP0285150
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	5
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)	120.166
Computed dipole moment(dipole)	7.859
Total solvent accessible surface area (SASA)	321.798
Hydrophobic component of SASA (FOSA)	185.386
Hydrophilic component of SASA (FISA)	97.608
Pie component of the SASA (PISA)	17.068
Weakly polar component of the SASA (WPSA)	21.736
Total solvent accesible volume (volume)	475.65
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	5.7
Free energy of solvation of dipole (dip^2/V)	0.129865
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.017713
Globularity descriptor (glob)	0.915742
Predicted polarizability in cubic angstroms (QPpolrz)	11.118
Predicted hexadecane/gas partition coefficient (QPlogPC16)	3.734
Predicted octanol/gas partition coefficient (QPlogPoct)	9.14
Predicted water/gas partition coefficient (QPlogPw)	10.198
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.462
Predicted aqueous solubility (QPlogS)	0.995
Conformation-independent predicted aqueous solubility (CIQPlogS)	0.061
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.977
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	46.804
Predicted brain/blood partition coefficient (QPlogBB)	-0.34
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	775.141
Predicted skin permeability, log Kp (QPlogKp)	-2.97
PM3 calculated ionization potential (IP(ev))	9.155
PM3 calculated electron affinity (EA(eV))	-0.058
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-1.07
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	54.136
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)	42.286
Number of nitrogen and oxygen atoms (#NandO)	2
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