(E)-8-Hydroxy-2-octene-4,6-diynoic acid



Compound IDCDAMM00348
Common name(E)-8-Hydroxy-2-octene-4,6-diynoic acid
IUPAC name(Z)-8-hydroxyoct-2-en-4,6-diynoic acid
Molecular formulaC8H6O3

Experimental data

Retention time27.643
Adduct[M+H]+
Actual mz151.039
Theoretical mz151.039
Error1.52
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.7

Identifiers and class information

Inchi keyGKFXZHLOGJDYKO-XQRVVYSFSA-N
SmilesO=C(O)C=CC#CC#CCO
SuperclassLipids and lipid-like molecules
ClassFatty Acyls

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)-2
Molecular weight (mol_MW)150.134
Computed dipole moment(dipole)9.176
Total solvent accessible surface area (SASA)395.416
Hydrophobic component of SASA (FOSA)116.751
Hydrophilic component of SASA (FISA)170.263
Pie component of the SASA (PISA)108.402
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)584.551
Number of hydrogen bond donors (donorHB)2
Number of hydrogen bond acceptors (accptHB)3.7
Free energy of solvation of dipole (dip^2/V)0.144026
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0132331
Globularity descriptor (glob)0.855053
Predicted polarizability in cubic angstroms (QPpolrz)15.064
Predicted hexadecane/gas partition coefficient (QPlogPC16)5.616
Predicted octanol/gas partition coefficient (QPlogPoct)11.294
Predicted water/gas partition coefficient (QPlogPw)8.037
Predicted octanol/water partition coefficient (QPlogPo/w)0.672
Predicted aqueous solubility (QPlogS)-1.479
Conformation-independent predicted aqueous solubility (CIQPlogS)-0.988
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-2.587
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)60.939
Predicted brain/blood partition coefficient (QPlogBB)-1.29
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)30.578
Predicted skin permeability, log Kp (QPlogKp)-3.796
PM3 calculated ionization potential (IP(ev))9.825
PM3 calculated electron affinity (EA(eV))0.919
Number of likely metabolic reactions (#metab)1
Prediction of binding to human serum albumin (QPlogKhsa)-0.844
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)62.825
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)74.964
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
P28476GABRR2GABA(A) receptor rho2T90682SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names

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