Compound ID	CDAMM01030
Common name	Kahweofuran
IUPAC name	6-methyl-2,3-dihydrothieno[2,3-c]furan
Molecular formula	C₇H₈OS

Experimental data

Retention time	0.43
Adduct	[M+H]+
Actual mz	141.039
Theoretical mz	141.037
Error	10.81
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.166

Identifiers and class information

Inchi key	WQOKVCDOEDFSAJ-UHFFFAOYSA-N
Smiles	O1C=C2C(SCC2)=C1C
Superclass	Organosulfur compounds
Class	Thioethers

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0032922
KNApSAcK ID
FooDB ID	FDB010905
DrugBank ID
ChEBI ID
Pubchem Compound ID	526931
PlantCyc ID
UNPD ID	UNPD10837
Coconut ID	CNP0230641
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	5
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)	0
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	140.2
Computed dipole moment(dipole)	1.705
Total solvent accessible surface area (SASA)	323.961
Hydrophobic component of SASA (FOSA)	204.771
Hydrophilic component of SASA (FISA)	0
Pie component of the SASA (PISA)	71.493
Weakly polar component of the SASA (WPSA)	47.696
Total solvent accesible volume (volume)	500.55
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	1
Free energy of solvation of dipole (dip^2/V)	0.0058075
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.941105
Predicted polarizability in cubic angstroms (QPpolrz)	14.561
Predicted hexadecane/gas partition coefficient (QPlogPC16)	3.95
Predicted octanol/gas partition coefficient (QPlogPoct)	4.53
Predicted water/gas partition coefficient (QPlogPw)	1.987
Predicted octanol/water partition coefficient (QPlogPo/w)	2.346
Predicted aqueous solubility (QPlogS)	-2.154
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.168
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.826
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	9906.04
Predicted brain/blood partition coefficient (QPlogBB)	0.145
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	10000
Predicted skin permeability, log Kp (QPlogKp)	-1.268
PM3 calculated ionization potential (IP(ev))	8.44
PM3 calculated electron affinity (EA(eV))	-0.315
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.196
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)	8.719
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names