Mevalonic acid



Compound IDCDAMM02068
Common nameMevalonic acid
IUPAC name3,5-dihydroxy-3-methylpentanoic acid
Molecular formulaC6H12O4

Experimental data

Retention time0.55
Adduct[M+H]+
Actual mz149.081
Theoretical mz149.081
Error1.85
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.1218

Identifiers and class information

Inchi keyKJTLQQUUPVSXIM-UHFFFAOYNA-N
SmilesO=C(O)CC(O)(C)CCO
SuperclassLipids and lipid-like molecules
ClassFatty Acyls

Pharmacokinetic properties

Number of descriptor values(#stars)4
Number of non-conjugated amine groups (#amine)0
Number of amidine and guanidine groups (#amidine)0
Number of carboxylic acid groups (#acid)1
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)6
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-1
Molecular weight (mol_MW)148.158
Computed dipole moment(dipole)6.401
Total solvent accessible surface area (SASA)333.599
Hydrophobic component of SASA (FOSA)171.555
Hydrophilic component of SASA (FISA)162.044
Pie component of the SASA (PISA)0
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)536.253
Number of hydrogen bond donors (donorHB)2
Number of hydrogen bond acceptors (accptHB)3.45
Free energy of solvation of dipole (dip^2/V)0.0763971
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0146254
Globularity descriptor (glob)0.95687
Predicted polarizability in cubic angstroms (QPpolrz)11.454
Predicted hexadecane/gas partition coefficient (QPlogPC16)5.267
Predicted octanol/gas partition coefficient (QPlogPoct)8.92
Predicted water/gas partition coefficient (QPlogPw)6.628
Predicted octanol/water partition coefficient (QPlogPo/w)0.437
Predicted aqueous solubility (QPlogS)-0.459
Conformation-independent predicted aqueous solubility (CIQPlogS)-1.015
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-0.422
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)72.918
Predicted brain/blood partition coefficient (QPlogBB)-0.978
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)37.123
Predicted skin permeability, log Kp (QPlogKp)-3.93
PM3 calculated ionization potential (IP(ev))10.801
PM3 calculated electron affinity (EA(eV))-1.012
Number of likely metabolic reactions (#metab)3
Prediction of binding to human serum albumin (QPlogKhsa)-0.899
Predicted qualitative human oral absorption (HumanOralAbsorption)2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)62.847
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)88.472
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
Q4U2R8SLC22A6Solute carrier family 22 member 6 (by homology)T70680SwissTargetPrediction
P04035HMGCRHMG-CoA reductaseT53585SwissTargetPrediction
Q86YT5SLC13A5Solute carrier family 13 member 5T81547SEA
Q9Y3Q0NAALAD2NAALADase IIT70036SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T70680DI0167Gout[ICD-11: FA25]Q4U2R8SLC22A6
T70680DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]Q4U2R8SLC22A6
T70680DI0310Ocular disease[ICD-11: N.A.]Q4U2R8SLC22A6
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

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