Compound ID	CDAMM00982
Common name	3-Methylsulfinylpropyl isothiocyanate
IUPAC name	1-isothiocyanato-3-methylsulfinylpropane
Molecular formula	C₅H₉NOS₂

Experimental data

Retention time	0.45
Adduct	[M+Na]+
Actual mz	186
Theoretical mz	186.002
Error	12.46
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.9768

Identifiers and class information

Inchi key	LELAOEBVZLPXAZ-UHFFFAOYNA-N
Smiles	O=S(C)CCCN=C=S
Superclass	Organosulfur compounds
Class	Sulfoxides

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0006095
KNApSAcK ID	C00047246
FooDB ID	FDB008196
DrugBank ID
ChEBI ID	CHEBI:89494
Pubchem Compound ID	10455
PlantCyc ID
UNPD ID	UNPD184778
Coconut ID	CNP0161402
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	0
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	163.252
Computed dipole moment(dipole)	8.236
Total solvent accessible surface area (SASA)	395.754
Hydrophobic component of SASA (FOSA)	202.331
Hydrophilic component of SASA (FISA)	55.528
Pie component of the SASA (PISA)	19.655
Weakly polar component of the SASA (WPSA)	118.238
Total solvent accesible volume (volume)	602.173
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	6.5
Free energy of solvation of dipole (dip^2/V)	0.112644
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.871406
Predicted polarizability in cubic angstroms (QPpolrz)	14.922
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.898
Predicted octanol/gas partition coefficient (QPlogPoct)	9.327
Predicted water/gas partition coefficient (QPlogPw)	9.024
Predicted octanol/water partition coefficient (QPlogPo/w)	0.148
Predicted aqueous solubility (QPlogS)	1.285
Conformation-independent predicted aqueous solubility (CIQPlogS)	0.475
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.707
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	117.307
Predicted brain/blood partition coefficient (QPlogBB)	0.065
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	7068.8
Predicted skin permeability, log Kp (QPlogKp)	-1.994
PM3 calculated ionization potential (IP(ev))	9.15
PM3 calculated electron affinity (EA(eV))	1.043
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	-1.585
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	64.849
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)	31.648
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