26-Hydroxyhexacosanoic acid



Compound IDCDAMM01991
Common name26-Hydroxyhexacosanoic acid
IUPAC name26-hydroxyhexacosanoic acid
Molecular formulaC26H52O3

Experimental data

Retention time14.73
Adduct[M+H]+
Actual mz413.396
Theoretical mz413.399
Error7.44
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.0055

Identifiers and class information

Inchi keyGGDUSUKUCOFETL-UHFFFAOYSA-N
SmilesO=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCO
SuperclassLipids and lipid-like molecules
ClassFatty Acyls

Pharmacokinetic properties

Number of descriptor values(#stars)9
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)26
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)412.695
Computed dipole moment(dipole)5.368
Total solvent accessible surface area (SASA)1003.61
Hydrophobic component of SASA (FOSA)844.787
Hydrophilic component of SASA (FISA)158.825
Pie component of the SASA (PISA)0
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1742.98
Number of hydrogen bond donors (donorHB)2
Number of hydrogen bond acceptors (accptHB)3.7
Free energy of solvation of dipole (dip^2/V)0.0165297
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0052138
Globularity descriptor (glob)0.697901
Predicted polarizability in cubic angstroms (QPpolrz)46.905
Predicted hexadecane/gas partition coefficient (QPlogPC16)17.067
Predicted octanol/gas partition coefficient (QPlogPoct)19.239
Predicted water/gas partition coefficient (QPlogPw)4.053
Predicted octanol/water partition coefficient (QPlogPo/w)7.912
Predicted aqueous solubility (QPlogS)-8.784
Conformation-independent predicted aqueous solubility (CIQPlogS)-6.02
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.613
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)78.227
Predicted brain/blood partition coefficient (QPlogBB)-3.177
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)40.053
Predicted skin permeability, log Kp (QPlogKp)-1.95
PM3 calculated ionization potential (IP(ev))10.84
PM3 calculated electron affinity (EA(eV))-1.128
Number of likely metabolic reactions (#metab)2
Prediction of binding to human serum albumin (QPlogKhsa)1.279
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)94.203
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)73.387
Number of nitrogen and oxygen atoms (#NandO)3
Number of violations of Lipinski’s rule of five (RuleOfFive)1
Number of violations of Jorgensen’s rule of three (RuleOfThree)1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
P24046GABRR1GABA receptor rho-1 subunitT99665SEA
O75899GABBR2GABA-B receptorT42446SEA
P48066SLC6A11GABA transporter 3T38200SEA
O75899GABBR2GABA-B receptorT42446SEA
Q4U2R8SLC22A6Solute carrier family 22 member 6 (by homology)T70680SEA
P34913EPHX2Epoxide hydrataseT35734SEA
Q9H3R0KDM4CLysine-specific demethylase 4CT73863SEA
Q6B0I6KDM4DLysine-specific demethylase 4DT17036SEA
O75164KDM4ALysine-specific demethylase 4AT18904SEA
Q07075ENPEPAminopeptidase AT31956SEA
P15090FABP4Fatty acid binding protein adipocyteT07217SEA
P30307CDC25CDual specificity phosphatase Cdc25CT40569SEA
P04035HMGCRHMG-CoA reductaseT53585SEA
Q15722LTB4RLeukotriene B4 receptor 1T59626SEA
P41229KDM5CLysine-specific demethylase 5CT85540SEA
Q9Y2K7KDM2ALysine-specific demethylase 2AT71949SEA
Q8TDS5OXER1Oxoeicosanoid receptor 1T68834SEA
Q6ZMT4KDM7ALysine-specific demethylase 7A/7BT18784SEA
P00390GSRGlutathione reductaseT30803SEA
P30307CDC25CDual specificity phosphatase Cdc25CT40569SEA
Q9UPP1PHF8Histone lysine demethylase PHF8T00933SEA
Q9UJM8HAO1Hydroxyacid oxidase 1T63170SEA
P24557TBXAS1Thromboxane-A synthaseT78356SEA
Q04609FOLH1Glutamate carboxypeptidase IIT97071SEA
Q4U2R8SLC22A6Solute carrier family 22 member 6 (by homology)T70680SEA
Q9UN88GABRQGABA(A) receptor thetaT15161SEA
P78329CYP4F2Cytochrome P450 4fT82604SEA
O60603TLR2Toll-like receptor 2T82078SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T42446DI0117Depression[ICD-11: 6A70-6A7Z]O75899GABBR2
T42446DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]O75899GABBR2
T42446DI0275Multiple sclerosis[ICD-11: 8A40]O75899GABBR2
T42446DI0290Narcolepsy[ICD-11: 7A20]O75899GABBR2
T38200DI0207Indeterminate colitis[ICD-11: DD72]P48066SLC6A11
T42446DI0117Depression[ICD-11: 6A70-6A7Z]O75899GABBR2
T42446DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]O75899GABBR2
T42446DI0275Multiple sclerosis[ICD-11: 8A40]O75899GABBR2
T42446DI0290Narcolepsy[ICD-11: 7A20]O75899GABBR2
T70680DI0167Gout[ICD-11: FA25]Q4U2R8SLC22A6
T70680DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]Q4U2R8SLC22A6
T70680DI0310Ocular disease[ICD-11: N.A.]Q4U2R8SLC22A6
T35734DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P34913EPHX2
T35734DI0190Hypertension[ICD-11: BA00-BA04]P34913EPHX2
T31956DI0190Hypertension[ICD-11: BA00-BA04]Q07075ENPEP
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
T59626DI0184Human immunodeficiency virus disease[ICD-11: 1C60-1C62]Q15722LTB4R
T59626DI0355Pulmonary disease[ICD-11: 1B10-1F85]Q15722LTB4R
T59626DI0361Renal cell carcinoma[ICD-11: 2C90]Q15722LTB4R
T30803DI0062Breast cancer[ICD-11: 2C60-2C6Y]P00390GSR
T63170DI0201Inborn carbohydrate metabolism error[ICD-11: 5C51]Q9UJM8HAO1
T78356DI0030Angina pectoris[ICD-11: BA40]P24557TBXAS1
T97071DI0122Diagnostic imaging[ICD-11: N.A.]Q04609FOLH1
T97071DI0346Prostate cancer[ICD-11: 2C82]Q04609FOLH1
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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