Compound ID	CDAMM02397
Common name	3,3-Dimethyl-1,2-dithiolane
IUPAC name	3,3-dimethyldithiolane
Molecular formula	C₅H₁₀S₂

Experimental data

Retention time	5.88
Adduct	[M+H]+
Actual mz	135.03
Theoretical mz	135.029
Error	3.88
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.0394

Identifiers and class information

Inchi key	LFHJFWOMFQJUBC-UHFFFAOYSA-N
Smiles	S1SC(C)(C)CC1
Superclass	Organoheterocyclic compounds
Class	Dithiolanes

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0038974
KNApSAcK ID
FooDB ID	FDB018460
DrugBank ID
ChEBI ID
Pubchem Compound ID	6453614
PlantCyc ID
UNPD ID	UNPD112662
Coconut ID	CNP0245767
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	9
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)	0
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	134.254
Computed dipole moment(dipole)	3.547
Total solvent accessible surface area (SASA)	318.71
Hydrophobic component of SASA (FOSA)	233.428
Hydrophilic component of SASA (FISA)	0
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	85.282
Total solvent accesible volume (volume)	492.956
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	1
Free energy of solvation of dipole (dip^2/V)	0.0255204
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.94691
Predicted polarizability in cubic angstroms (QPpolrz)	13.574
Predicted hexadecane/gas partition coefficient (QPlogPC16)	3.694
Predicted octanol/gas partition coefficient (QPlogPoct)	4.535
Predicted water/gas partition coefficient (QPlogPw)	1.501
Predicted octanol/water partition coefficient (QPlogPo/w)	2.408
Predicted aqueous solubility (QPlogS)	-2.079
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.089
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.391
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	9906.04
Predicted brain/blood partition coefficient (QPlogBB)	0.202
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	10000
Predicted skin permeability, log Kp (QPlogKp)	-1.52
PM3 calculated ionization potential (IP(ev))	8.799
PM3 calculated electron affinity (EA(eV))	1.838
Number of likely metabolic reactions (#metab)	0
Prediction of binding to human serum albumin (QPlogKhsa)	-0.218
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