Jioglutolide



Compound IDCDAMM02185
Common nameJioglutolide
IUPAC name5,7-dihydroxy-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one
Molecular formulaC9H14O4

Experimental data

Retention time10.31
Adduct[M+H]+
Actual mz187.097
Theoretical mz187.096
Error1.73
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.0721

Identifiers and class information

Inchi keyLKZXAOPEOQRJLJ-IFQPIYTINA-N
SmilesO=C1OCC2C(C1)C(O)CC2(O)C
SuperclassLipids and lipid-like molecules
ClassPrenol lipids

Pharmacokinetic properties

Number of descriptor values(#stars)2
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)2
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)-1
Molecular weight (mol_MW)186.207
Computed dipole moment(dipole)6.635
Total solvent accessible surface area (SASA)369.059
Hydrophobic component of SASA (FOSA)234.783
Hydrophilic component of SASA (FISA)134.276
Pie component of the SASA (PISA)0
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)615.713
Number of hydrogen bond donors (donorHB)2
Number of hydrogen bond acceptors (accptHB)5.45
Free energy of solvation of dipole (dip^2/V)0.071502
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0208841
Globularity descriptor (glob)0.948392
Predicted polarizability in cubic angstroms (QPpolrz)17.203
Predicted hexadecane/gas partition coefficient (QPlogPC16)5.802
Predicted octanol/gas partition coefficient (QPlogPoct)11.937
Predicted water/gas partition coefficient (QPlogPw)9.377
Predicted octanol/water partition coefficient (QPlogPo/w)0.055
Predicted aqueous solubility (QPlogS)-1.316
Conformation-independent predicted aqueous solubility (CIQPlogS)-1.189
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-2.367
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)527.915
Predicted brain/blood partition coefficient (QPlogBB)-0.552
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)248.013
Predicted skin permeability, log Kp (QPlogKp)-3.802
PM3 calculated ionization potential (IP(ev))10.649
PM3 calculated electron affinity (EA(eV))-1.183
Number of likely metabolic reactions (#metab)3
Prediction of binding to human serum albumin (QPlogKhsa)-0.601
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)75.997
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)81.058
Number of nitrogen and oxygen atoms (#NandO)4
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
P17612PRKACAcAMP-dependent protein kinase alpha-catalytic subunitT12808SwissTargetPrediction
P04035HMGCRHMG-CoA reductaseT53585SwissTargetPrediction
P11413G6PDGlucose-6-phosphate 1-dehydrogenaseT63484SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T12808DI0279Muscular atrophy[ICD-11: 8B61]P17612PRKACA
T53585DI0070Cardiovascular disease[ICD-11: BA00-BE2Z]P04035HMGCR
T53585DI0102Coronary atherosclerosis[ICD-11: BA52]P04035HMGCR
T53585DI0128Dyslipidemia[ICD-11: 5C80-5C81]P04035HMGCR
T53585DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]P04035HMGCR
T53585DI0275Multiple sclerosis[ICD-11: 8A40]P04035HMGCR
T53585DI0287Myocardial infarction[ICD-11: BA41-BA43]P04035HMGCR
T53585DI0324Pain[ICD-11: MG30-MG3Z]P04035HMGCR
T63484DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P11413G6PD

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