Compound ID	CDAMM02139
Common name	2-(Methylthiomethyl)furan
IUPAC name	2-(methylsulfanylmethyl)furan
Molecular formula	C₆H₈OS

Experimental data

Retention time	11.41
Adduct	[M+H]+
Actual mz	129.037
Theoretical mz	129.037
Error	3.69
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.863

Identifiers and class information

Inchi key	SKSFHXVDHVKIBN-UHFFFAOYSA-N
Smiles	O1C=CC=C1CSC
Superclass	Organoheterocyclic compounds
Class	Heteroaromatic compounds

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0032916
KNApSAcK ID
FooDB ID	FDB010899
DrugBank ID
ChEBI ID
Pubchem Compound ID	518937
PlantCyc ID
UNPD ID	UNPD55285
Coconut ID	CNP0210832
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)	2
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	128.189
Computed dipole moment(dipole)	2.227
Total solvent accessible surface area (SASA)	316.786
Hydrophobic component of SASA (FOSA)	126.754
Hydrophilic component of SASA (FISA)	0
Pie component of the SASA (PISA)	144.146
Weakly polar component of the SASA (WPSA)	45.886
Total solvent accesible volume (volume)	489.499
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	1
Free energy of solvation of dipole (dip^2/V)	0.0101334
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.948202
Predicted polarizability in cubic angstroms (QPpolrz)	13.528
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.409
Predicted octanol/gas partition coefficient (QPlogPoct)	4.281
Predicted water/gas partition coefficient (QPlogPw)	2.022
Predicted octanol/water partition coefficient (QPlogPo/w)	2.149
Predicted aqueous solubility (QPlogS)	-1.986
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.053
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.058
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	9906.04
Predicted brain/blood partition coefficient (QPlogBB)	-0.012
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	10000
Predicted skin permeability, log Kp (QPlogKp)	-0.82
PM3 calculated ionization potential (IP(ev))	8.991
PM3 calculated electron affinity (EA(eV))	0.006
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.313
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)	8.628
Number of nitrogen and oxygen atoms (#NandO)	1
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
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