Compound ID	CDAMM01956
Common name	Pantolactone
IUPAC name	3-hydroxy-4,4-dimethyloxolan-2-one
Molecular formula	C₆H₁₀O₃

Experimental data

Retention time	0.58
Adduct	[2M+H]+
Actual mz	261.133
Theoretical mz	261.133
Error	2.97
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.2351

Identifiers and class information

Inchi key	SERHXTVXHNVDKA-UHFFFAOYNA-N
Smiles	O=C1OCC(C)(C)C1O
Superclass	Organoheterocyclic compounds
Class	Lactones

Plant source

Curcuma oligantha Trimen

External sources

HMDB ID	HMDB0059876
KNApSAcK ID
FooDB ID	FDB029751
DrugBank ID
ChEBI ID	CHEBI:16719
Pubchem Compound ID	989
PlantCyc ID	PANTOYL-LACTONE
UNPD ID	UNPD117244
Coconut ID	CNP0187947
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)	1
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	130.143
Computed dipole moment(dipole)	4.9
Total solvent accessible surface area (SASA)	302.591
Hydrophobic component of SASA (FOSA)	200.349
Hydrophilic component of SASA (FISA)	102.241
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	475.515
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	4.7
Free energy of solvation of dipole (dip^2/V)	0.050483
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0155325
Globularity descriptor (glob)	0.973686
Predicted polarizability in cubic angstroms (QPpolrz)	12.234
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.168
Predicted octanol/gas partition coefficient (QPlogPoct)	7.952
Predicted water/gas partition coefficient (QPlogPw)	7.016
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.21
Predicted aqueous solubility (QPlogS)	-0.479
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.442
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-1.958
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1062.54
Predicted brain/blood partition coefficient (QPlogBB)	-0.216
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	528.232
Predicted skin permeability, log Kp (QPlogKp)	-3.308
PM3 calculated ionization potential (IP(ev))	10.847
PM3 calculated electron affinity (EA(eV))	-0.783
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	-0.812
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	79.882
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)	60.625
Number of nitrogen and oxygen atoms (#NandO)	3
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