Compound ID	CDAMM02341
Common name	(S)-3-Butyl-1(3H)-isobenzofuranone
IUPAC name	3-butyl-3H-2-benzofuran-1-one
Molecular formula	C₁₂H₁₄O₂

Experimental data

Retention time	8.02
Adduct	[2M+K]+
Actual mz	419.16
Theoretical mz	419.161
Error	1.57
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.386

Identifiers and class information

Inchi key	HJXMNVQARNZTEE-UHFFFAOYNA-N
Smiles	O=C1OC(C=2C=CC=CC12)CCCC
Superclass	Organoheterocyclic compounds
Class	Benzofurans

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0032064
KNApSAcK ID
FooDB ID	FDB008773
DrugBank ID
ChEBI ID
Pubchem Compound ID	61361
PlantCyc ID
UNPD ID	UNPD138803
Coconut ID	CNP0239407
LipidMAPS ID
NANPDB ID	NANPDB_4227

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)	190.241
Computed dipole moment(dipole)	6.141
Total solvent accessible surface area (SASA)	444.166
Hydrophobic component of SASA (FOSA)	211.682
Hydrophilic component of SASA (FISA)	67.243
Pie component of the SASA (PISA)	165.241
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	722.159
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	3
Free energy of solvation of dipole (dip^2/V)	0.0522171
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.876412
Predicted polarizability in cubic angstroms (QPpolrz)	22.399
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.504
Predicted octanol/gas partition coefficient (QPlogPoct)	9.02
Predicted water/gas partition coefficient (QPlogPw)	4.663
Predicted octanol/water partition coefficient (QPlogPo/w)	2.274
Predicted aqueous solubility (QPlogS)	-2.575
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.196
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.32
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2281.56
Predicted brain/blood partition coefficient (QPlogBB)	-0.201
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1206.58
Predicted skin permeability, log Kp (QPlogKp)	-1.889
PM3 calculated ionization potential (IP(ev))	10.156
PM3 calculated electron affinity (EA(eV))	0.68
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	-0.215
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)	41.391
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
O00222	GRM8	Metabotropic glutamate receptor 8	T77548	SEA
Q14831	GRM7	Metabotropic glutamate receptor 7	T61243	SEA
Q14416	GRM2	Metabotropic glutamate receptor 2	T62820	SEA
P30307	CDC25C	Dual specificity phosphatase Cdc25C	T40569	SEA
P21589	NT5E	5'-nucleotidase	T65116	SEA
P30307	CDC25C	Dual specificity phosphatase Cdc25C	T40569	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T62820	DI0025	Alzheimer disease	[ICD-11: 8A20]	Q14416	GRM2
T62820	DI0051	Bipolar disorder	[ICD-11: 6A60]	Q14416	GRM2
T62820	DI0116	Dengue fever	[ICD-11: 1D2Z]	Q14416	GRM2
T62820	DI0117	Depression	[ICD-11: 6A70-6A7Z]	Q14416	GRM2
T62820	DI0134	Epilepsy/seizure	[ICD-11: 8A61-8A6Z]	Q14416	GRM2
T62820	DI0256	Mental/behavioural/neurodevelopmental disorder	[ICD-11: 6E20-6E8Z]	Q14416	GRM2
T62820	DI0308	Obesity	[ICD-11: 5B80-5B81]	Q14416	GRM2
T62820	DI0354	Psychotic disorder	[ICD-11: 6A20-6A25]	Q14416	GRM2
T62820	DI0370	Schizophrenia	[ICD-11: 6A20]	Q14416	GRM2
T65116	DI0321	Ovarian cancer	[ICD-11: 2C73]	P21589	NT5E
T65116	DI0326	Pancreatic cancer	[ICD-11: 2C10]	P21589	NT5E
T65116	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P21589	NT5E