12-Tridecene-4,6,8,10-tetraynal



Compound IDCDAMM02479
Common name12-Tridecene-4,6,8,10-tetraynal
IUPAC nametridec-12-en-4,6,8,10-tetraynal
Molecular formulaC13H8O

Experimental data

Retention time0.4
Adduct[2M+Na]+
Actual mz383.105
Theoretical mz383.105
Error1.61
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.0888

Identifiers and class information

Inchi keyOFXBKGMSUXMAMD-UHFFFAOYSA-N
SmilesO=CCCC#CC#CC#CC#CC=C
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)0
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)4
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)0
Molecular weight (mol_MW)180.206
Computed dipole moment(dipole)3.414
Total solvent accessible surface area (SASA)517.164
Hydrophobic component of SASA (FOSA)198.133
Hydrophilic component of SASA (FISA)77.024
Pie component of the SASA (PISA)242.006
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)780.132
Number of hydrogen bond donors (donorHB)0
Number of hydrogen bond acceptors (accptHB)2
Free energy of solvation of dipole (dip^2/V)0.0149412
Index of cohesive interaction in solids (ACxDN^.5/SA)0
Globularity descriptor (glob)0.792469
Predicted polarizability in cubic angstroms (QPpolrz)24.81
Predicted hexadecane/gas partition coefficient (QPlogPC16)7.283
Predicted octanol/gas partition coefficient (QPlogPoct)8.715
Predicted water/gas partition coefficient (QPlogPw)4.221
Predicted octanol/water partition coefficient (QPlogPo/w)3.161
Predicted aqueous solubility (QPlogS)-4.319
Conformation-independent predicted aqueous solubility (CIQPlogS)-1.972
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-6.044
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)1842.82
Predicted brain/blood partition coefficient (QPlogBB)-0.495
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)957.867
Predicted skin permeability, log Kp (QPlogKp)-1.702
PM3 calculated ionization potential (IP(ev))9.133
PM3 calculated electron affinity (EA(eV))0.783
Number of likely metabolic reactions (#metab)2
Prediction of binding to human serum albumin (QPlogKhsa)0.178
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)100
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)38.194
Number of nitrogen and oxygen atoms (#NandO)1
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

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