Compound ID	CDAMM02264
Common name	Garcinia lactone dibutyl ester
IUPAC name	butyl 3-(2-butoxy-2-oxoethyl)-3-hydroxy-4-oxooxetane-2-carboxylate
Molecular formula	C₁₄H₂₂O₇

Experimental data

Retention time	8.53
Adduct	[M+H]+
Actual mz	303.144
Theoretical mz	303.144
Error	0.91
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.5881

Identifiers and class information

Inchi key	TYDSJOYVIREIOH-UHFFFAOYNA-N
Smiles	O=C(OCCCC)CC1(O)C(=O)OC1C(=O)OCCCC
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0040462
KNApSAcK ID
FooDB ID	FDB020215
DrugBank ID
ChEBI ID
Pubchem Compound ID	85101044
PlantCyc ID
UNPD ID
Coconut ID	CNP0002482
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)	10
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	302.324
Computed dipole moment(dipole)	6.571
Total solvent accessible surface area (SASA)	619.36
Hydrophobic component of SASA (FOSA)	449.976
Hydrophilic component of SASA (FISA)	169.384
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1063.02
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	7.75
Free energy of solvation of dipole (dip^2/V)	0.0406209
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.813298
Predicted polarizability in cubic angstroms (QPpolrz)	29.967
Predicted hexadecane/gas partition coefficient (QPlogPC16)	9.242
Predicted octanol/gas partition coefficient (QPlogPoct)	13.945
Predicted water/gas partition coefficient (QPlogPw)	7.789
Predicted octanol/water partition coefficient (QPlogPo/w)	1.284
Predicted aqueous solubility (QPlogS)	-2.268
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.769
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.553
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	245.264
Predicted brain/blood partition coefficient (QPlogBB)	-1.746
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	108.297
Predicted skin permeability, log Kp (QPlogKp)	-3.681
PM3 calculated ionization potential (IP(ev))	11.38
PM3 calculated electron affinity (EA(eV))	-0.17
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.794
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	77.232
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)	132.219
Number of nitrogen and oxygen atoms (#NandO)	7
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
P35813	PPM1A	Protein phosphatase 2C alpha	T55260	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T55260	DI0268	Molluscum contagiosum	[ICD-11: 1E76]	P35813	PPM1A