Compound ID	CDAMM01003
Common name	1,2,3-Trithiane
IUPAC name	trithiane
Molecular formula	C₃H₆S₃

Experimental data

Retention time	11.41
Adduct	[M+H]+
Actual mz	138.969
Theoretical mz	138.97
Error	6.3
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.8772

Identifiers and class information

Inchi key	BVOMRRWJQOJMPA-UHFFFAOYSA-N
Smiles	S1SCCCS1
Superclass	Organoheterocyclic compounds
Class	Trithianes

Plant source

Cinnamomum verum J. Presl

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

External sources

HMDB ID	HMDB0040452
KNApSAcK ID
FooDB ID	FDB020205
DrugBank ID
ChEBI ID	CHEBI:39194
Pubchem Compound ID	123186
PlantCyc ID
UNPD ID	UNPD42107
Coconut ID	CNP0124260
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	12
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)	2
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	138.26
Computed dipole moment(dipole)	4.06
Total solvent accessible surface area (SASA)	292.143
Hydrophobic component of SASA (FOSA)	148.212
Hydrophilic component of SASA (FISA)	0
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	143.931
Total solvent accesible volume (volume)	437.393
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	0.5
Free energy of solvation of dipole (dip^2/V)	0.0376866
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.953859
Predicted polarizability in cubic angstroms (QPpolrz)	11.35
Predicted hexadecane/gas partition coefficient (QPlogPC16)	3.572
Predicted octanol/gas partition coefficient (QPlogPoct)	3.956
Predicted water/gas partition coefficient (QPlogPw)	0.965
Predicted octanol/water partition coefficient (QPlogPo/w)	2.819
Predicted aqueous solubility (QPlogS)	-1.967
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.94
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.279
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	9906.04
Predicted brain/blood partition coefficient (QPlogBB)	0.26
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	10000
Predicted skin permeability, log Kp (QPlogKp)	-1.52
PM3 calculated ionization potential (IP(ev))	9.445
PM3 calculated electron affinity (EA(eV))	2.628
Number of likely metabolic reactions (#metab)	0
Prediction of binding to human serum albumin (QPlogKhsa)	-0.246
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 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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names