Sedanonic acid



Compound IDCDAMM02175
Common nameSedanonic acid
IUPAC name6-pentanoylcyclohexene-1-carboxylic acid
Molecular formulaC12H18O3

Experimental data

Retention time8.55
Adduct[M+H]+
Actual mz211.133
Theoretical mz211.133
Error1.78
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.0835

Identifiers and class information

Inchi keyPHVSWPDOXIQPTN-UHFFFAOYNA-N
SmilesO=C(O)C1=CCCCC1C(=O)CCCC
SuperclassOrganic acids and derivatives
ClassKeto acids and derivatives

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)1
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)5
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)-1
Molecular weight (mol_MW)210.272
Computed dipole moment(dipole)9.125
Total solvent accessible surface area (SASA)476.094
Hydrophobic component of SASA (FOSA)326.012
Hydrophilic component of SASA (FISA)122.788
Pie component of the SASA (PISA)27.294
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)792.996
Number of hydrogen bond donors (donorHB)1
Number of hydrogen bond acceptors (accptHB)4
Free energy of solvation of dipole (dip^2/V)0.104995
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0084017
Globularity descriptor (glob)0.870269
Predicted polarizability in cubic angstroms (QPpolrz)22.632
Predicted hexadecane/gas partition coefficient (QPlogPC16)6.837
Predicted octanol/gas partition coefficient (QPlogPoct)11.798
Predicted water/gas partition coefficient (QPlogPw)6.187
Predicted octanol/water partition coefficient (QPlogPo/w)2.291
Predicted aqueous solubility (QPlogS)-2.769
Conformation-independent predicted aqueous solubility (CIQPlogS)-2.044
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-1.954
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)171.831
Predicted brain/blood partition coefficient (QPlogBB)-0.819
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)93.761
Predicted skin permeability, log Kp (QPlogKp)-3.206
PM3 calculated ionization potential (IP(ev))10.33
PM3 calculated electron affinity (EA(eV))0.258
Number of likely metabolic reactions (#metab)3
Prediction of binding to human serum albumin (QPlogKhsa)-0.344
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)80.365
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)71.667
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
P23141CES1Acyl coenzyme A:cholesterol acyltransferaseT76369SEA
P30307CDC25CDual specificity phosphatase Cdc25CT40569SEA
Q9H228S1PR5Sphingosine 1-phosphate receptor Edg-8T50089SEA
Q4U2R8SLC22A6Solute carrier family 22 member 6 (by homology)T70680SEA
O60603TLR2Toll-like receptor 2T82078SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T76369DI0335Peroxisomal disease[ICD-11: 5C57]P23141CES1
T76369DI0398Synthesis disorder[ICD-11: 5C52-5C59]P23141CES1
T50089DI0275Multiple sclerosis[ICD-11: 8A40]Q9H228S1PR5
T70680DI0167Gout[ICD-11: FA25]Q4U2R8SLC22A6
T70680DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]Q4U2R8SLC22A6
T70680DI0310Ocular disease[ICD-11: N.A.]Q4U2R8SLC22A6
T82078DI0346Prostate cancer[ICD-11: 2C82]O60603TLR2

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