Compound ID	CDAMM02122
Common name	Senkyunolide A
IUPAC name	3-butyl-4,5-dihydro-3H-2-benzofuran-1-one
Molecular formula	C₁₂H₁₆O₂

Experimental data

Retention time	7.49
Adduct	[M+H]+
Actual mz	193.122
Theoretical mz	193.122
Error	0.64
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.9366

Identifiers and class information

Inchi key	ZPIKVDODKLJKIN-LDGXTIHJNA-N
Smiles	O=C1OC(C2=C1C=CCC2)CCCC
Superclass	Organoheterocyclic compounds
Class	Isobenzofurans

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID
KNApSAcK ID	C00031368
FooDB ID	FDB003895
DrugBank ID
ChEBI ID
Pubchem Compound ID	173843
PlantCyc ID
UNPD ID	UNPD159659
Coconut ID	CNP0290318
LipidMAPS ID
NANPDB ID	NANPDB_4232

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	3
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	192.257
Computed dipole moment(dipole)	6.642
Total solvent accessible surface area (SASA)	451.923
Hydrophobic component of SASA (FOSA)	303.781
Hydrophilic component of SASA (FISA)	65.979
Pie component of the SASA (PISA)	82.162
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	741.313
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	3
Free energy of solvation of dipole (dip^2/V)	0.0595191
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.876534
Predicted polarizability in cubic angstroms (QPpolrz)	22.372
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.108
Predicted octanol/gas partition coefficient (QPlogPoct)	8.972
Predicted water/gas partition coefficient (QPlogPw)	4.108
Predicted octanol/water partition coefficient (QPlogPo/w)	2.31
Predicted aqueous solubility (QPlogS)	-2.722
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.109
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.922
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2345.42
Predicted brain/blood partition coefficient (QPlogBB)	-0.19
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1243.13
Predicted skin permeability, log Kp (QPlogKp)	-2.158
PM3 calculated ionization potential (IP(ev))	9.455
PM3 calculated electron affinity (EA(eV))	0.708
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.16
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)	41.145
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names