Compound ID	CDAMM00723
Common name	Bis(2-furanylmethyl) disulfide
IUPAC name	2-[(furan-2-ylmethyldisulfanyl)methyl]furan
Molecular formula	C₁₀H₁₀O₂S₂

Experimental data

Retention time	8.58
Adduct	[M+H]+
Actual mz	227.02
Theoretical mz	227.019
Error	4.51
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.9648

Identifiers and class information

Inchi key	CBJPZHSWLMJQRI-UHFFFAOYSA-N
Smiles	O1C=CC=C1CSSCC=2OC=CC2
Superclass	Organoheterocyclic compounds
Class	Heteroaromatic compounds

Plant source

Piper retrofractum Vahl

External sources

HMDB ID	HMDB0029988
KNApSAcK ID
FooDB ID	FDB001276
DrugBank ID
ChEBI ID
Pubchem Compound ID	20499
PlantCyc ID
UNPD ID
Coconut ID	CNP0049531
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	4
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)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	226.308
Computed dipole moment(dipole)	3.323
Total solvent accessible surface area (SASA)	423.178
Hydrophobic component of SASA (FOSA)	73.133
Hydrophilic component of SASA (FISA)	0
Pie component of the SASA (PISA)	273.309
Weakly polar component of the SASA (WPSA)	76.736
Total solvent accesible volume (volume)	711.627
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	2
Free energy of solvation of dipole (dip^2/V)	0.0155167
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.910913
Predicted polarizability in cubic angstroms (QPpolrz)	21.725
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.492
Predicted octanol/gas partition coefficient (QPlogPoct)	7.978
Predicted water/gas partition coefficient (QPlogPw)	3.49
Predicted octanol/water partition coefficient (QPlogPo/w)	3.626
Predicted aqueous solubility (QPlogS)	-3.506
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.506
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.277
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	9906.04
Predicted brain/blood partition coefficient (QPlogBB)	-0.576
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	10000
Predicted skin permeability, log Kp (QPlogKp)	-0.077
PM3 calculated ionization potential (IP(ev))	9.148
PM3 calculated electron affinity (EA(eV))	2.09
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.063
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)	17.157
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
P00491	PNP	Purine nucleoside phosphorylase	T78198	SEA
Q9ULD8	KCNH3	Voltage-gated potassium channel Kv12.2	T62643	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T78198	DI0120	Diabetes mellitus	[ICD-11: 5A10]	P00491	PNP
T78198	DI0167	Gout	[ICD-11: FA25]	P00491	PNP
T78198	DI0245	Malignant haematopoietic neoplasm	[ICD-11: 2B33]	P00491	PNP
T78198	DI0283	Mycosis fungoides	[ICD-11: 2B01]	P00491	PNP
T78198	DI0351	Psoriasis	[ICD-11: EA90]	P00491	PNP