Compound ID	CDAMM02566
Common name	Methyl 2-propenyl tetrasulfide
IUPAC name	3-(methyltetrasulfanyl)prop-1-ene
Molecular formula	C₄H₈S₄

Experimental data

Retention time	0.48
Adduct	[M+H]+
Actual mz	184.957
Theoretical mz	184.958
Error	7.98
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.2007

Identifiers and class information

Inchi key	BHIKXWJMZCALEK-UHFFFAOYSA-N
Smiles	S(SSCC=C)SC
Superclass	Organosulfur compounds
Class	Allyl sulfur compounds

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0036350
KNApSAcK ID
FooDB ID	FDB015224
DrugBank ID
ChEBI ID
Pubchem Compound ID	525329
PlantCyc ID
UNPD ID	UNPD117941
Coconut ID	CNP0120884
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)	5
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	2
Molecular weight (mol_MW)	184.347
Computed dipole moment(dipole)	4.035
Total solvent accessible surface area (SASA)	370.135
Hydrophobic component of SASA (FOSA)	156.924
Hydrophilic component of SASA (FISA)	0
Pie component of the SASA (PISA)	43.69
Weakly polar component of the SASA (WPSA)	169.521
Total solvent accesible volume (volume)	589.647
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	0
Free energy of solvation of dipole (dip^2/V)	0.0276083
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.918756
Predicted polarizability in cubic angstroms (QPpolrz)	14.65
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.337
Predicted octanol/gas partition coefficient (QPlogPoct)	4.675
Predicted water/gas partition coefficient (QPlogPw)	-0.137
Predicted octanol/water partition coefficient (QPlogPo/w)	4.002
Predicted aqueous solubility (QPlogS)	-3.954
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.954
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.055
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	9906.04
Predicted brain/blood partition coefficient (QPlogBB)	0.506
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	10000
Predicted skin permeability, log Kp (QPlogKp)	-0.886
PM3 calculated ionization potential (IP(ev))	9.261
PM3 calculated electron affinity (EA(eV))	3.042
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	0.117
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)	0
Number of nitrogen and oxygen atoms (#NandO)	0
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