Compound ID	CDAMM02211
Common name	3-Isovalidene-3alpha,4-dihydrophthalide
IUPAC name	3-(3-methylbutylidene)-3a,4-dihydro-2-benzofuran-1-one
Molecular formula	C₁₃H₁₆O₂

Experimental data

Retention time	7.49
Adduct	[M+H]+
Actual mz	205.122
Theoretical mz	205.122
Error	1.83
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.8146

Identifiers and class information

Inchi key	XUAVGKDSFAWBLN-WQLSENKSNA-N
Smiles	O=C1OC(=CCC(C)C)C2C1=CC=CC2
Superclass	Organoheterocyclic compounds
Class	Isobenzofurans

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0031661
KNApSAcK ID
FooDB ID	FDB008321
DrugBank ID
ChEBI ID
Pubchem Compound ID	67481206
PlantCyc ID
UNPD ID	UNPD40827
Coconut ID	CNP0279389
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	204.268
Computed dipole moment(dipole)	6.111
Total solvent accessible surface area (SASA)	462.722
Hydrophobic component of SASA (FOSA)	263.708
Hydrophilic component of SASA (FISA)	66.232
Pie component of the SASA (PISA)	132.782
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	773.542
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	2.5
Free energy of solvation of dipole (dip^2/V)	0.0482771
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.880711
Predicted polarizability in cubic angstroms (QPpolrz)	24.145
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.825
Predicted octanol/gas partition coefficient (QPlogPoct)	9.268
Predicted water/gas partition coefficient (QPlogPw)	3.987
Predicted octanol/water partition coefficient (QPlogPo/w)	2.821
Predicted aqueous solubility (QPlogS)	-3.188
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.661
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.095
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2332.49
Predicted brain/blood partition coefficient (QPlogBB)	-0.187
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1235.72
Predicted skin permeability, log Kp (QPlogKp)	-1.984
PM3 calculated ionization potential (IP(ev))	9.543
PM3 calculated electron affinity (EA(eV))	0.88
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	0.067
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)	40.39
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