1,26-Hexacosanediol



Compound IDCDAMM01533
Common name1,26-Hexacosanediol
IUPAC namehexacosane-1,26-diol
Molecular formulaC26H54O2

Experimental data

Retention time12.25
Adduct[M+H]+
Actual mz399.423
Theoretical mz399.419
Error9.82
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.5461

Identifiers and class information

Inchi keyIDELJCANVIPGPV-UHFFFAOYSA-N
SmilesOCCCCCCCCCCCCCCCCCCCCCCCCCCO
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)0
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)27
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)398.711
Computed dipole moment(dipole)2.918
Total solvent accessible surface area (SASA)1010.77
Hydrophobic component of SASA (FOSA)896.816
Hydrophilic component of SASA (FISA)113.954
Pie component of the SASA (PISA)0
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1748.54
Number of hydrogen bond donors (donorHB)2
Number of hydrogen bond acceptors (accptHB)3.4
Free energy of solvation of dipole (dip^2/V)0.0048681
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0047571
Globularity descriptor (glob)0.694432
Predicted polarizability in cubic angstroms (QPpolrz)46.486
Predicted hexadecane/gas partition coefficient (QPlogPC16)16.863
Predicted octanol/gas partition coefficient (QPlogPoct)18.49
Predicted water/gas partition coefficient (QPlogPw)3.249
Predicted octanol/water partition coefficient (QPlogPo/w)7.869
Predicted aqueous solubility (QPlogS)-8.868
Conformation-independent predicted aqueous solubility (CIQPlogS)-5.847
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-6.476
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)822.766
Predicted brain/blood partition coefficient (QPlogBB)-2.639
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)400.658
Predicted skin permeability, log Kp (QPlogKp)-1.027
PM3 calculated ionization potential (IP(ev))10.878
PM3 calculated electron affinity (EA(eV))-2.77
Number of likely metabolic reactions (#metab)2
Prediction of binding to human serum albumin (QPlogKhsa)1.475
Predicted qualitative human oral absorption (HumanOralAbsorption)1
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)46.398
Number of nitrogen and oxygen atoms (#NandO)2
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
P00915CA1Carbonic anhydrase IT13201SwissTargetPrediction
P00918CA2Carbonic anhydrase IIT20401SwissTargetPrediction
Q96RI1NR1H4Bile acid receptor FXRT51426SwissTargetPrediction
P22748CA4Carbonic anhydrase IVT53378SwissTargetPrediction
P10275ARAndrogen ReceptorT11211SwissTargetPrediction
Q92731ESR2Estrogen receptor betaT80896SwissTargetPrediction
Q14994NR1I3Nuclear receptor subfamily 1 group I member 3 (by homology)T69506SwissTargetPrediction
Q9UHC9NPC1L1Niemann-Pick C1-like protein 1T33901SwissTargetPrediction
P30307CDC25CDual specificity phosphatase Cdc25CT40569SwissTargetPrediction
P28845HSD11B111-beta-hydroxysteroid dehydrogenase 1T65200SwissTargetPrediction
Q8TDU6GPBAR1G-protein coupled bile acid receptor 1T86273SwissTargetPrediction
Q7Z2W7TRPM8Transient receptor potential cation channel subfamily M member 8T41955SwissTargetPrediction
P16662UGT2B7UDP-glucuronosyltransferase 2B7T62815SwissTargetPrediction
P03372ESR1Estrogen receptor alphaT02506SwissTargetPrediction
Q15465SHHSonic hedgehog protein (by homology)T12075SwissTargetPrediction
P30307CDC25CDual specificity phosphatase Cdc25CT40569SwissTargetPrediction

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T13201DI0166Glaucoma[ICD-11: 9C61]P00915CA1
T13201DI0372Seborrhoeic dermatitis[ICD-11: EA81]P00915CA1
T20401DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P00918CA2
T20401DI0137Essential hypertension[ICD-11: BA00]P00918CA2
T20401DI0166Glaucoma[ICD-11: 9C61]P00918CA2
T20401DI0175Heart failure[ICD-11: BD10-BD1Z]P00918CA2
T20401DI0214Insomnia[ICD-11: 7A00-7A0Z]P00918CA2
T20401DI0372Seborrhoeic dermatitis[ICD-11: EA81]P00918CA2
T51426DI0043Autoimmune liver disease[ICD-11: DB96]Q96RI1NR1H4
T51426DI0077Cholelithiasis[ICD-11: DC11]Q96RI1NR1H4
T51426DI0320Osteoarthritis[ICD-11: FA00-FA05]Q96RI1NR1H4
T53378DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P22748CA4
T53378DI0166Glaucoma[ICD-11: 9C61]P22748CA4
T53378DI0372Seborrhoeic dermatitis[ICD-11: EA81]P22748CA4
T11211DI0005Acne vulgaris[ICD-11: ED80]P10275AR
T11211DI0012Acute myeloid leukaemia[ICD-11: 2A60]P10275AR
T11211DI0021Alcoholic liver disease[ICD-11: DB94]P10275AR
T11211DI0062Breast cancer[ICD-11: 2C60-2C6Y]P10275AR
T11211DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P10275AR
T11211DI0145Female pelvic pain[ICD-11: GA34]P10275AR
T11211DI0194Hypo-osmolality/hyponatraemia[ICD-11: 5C72]P10275AR
T11211DI0237Low bone mass disorder[ICD-11: FB83]P10275AR
T11211DI0247Mammary tumour[ICD-11: 2C60-2C6Z]P10275AR
T11211DI0346Prostate cancer[ICD-11: 2C82]P10275AR
T11211DI0401Testicular dysfunction[ICD-11: 5A81]P10275AR
T80896DI0062Breast cancer[ICD-11: 2C60-2C6Y]Q92731ESR2
T80896DI0108Cushing syndrome[ICD-11: 5A70]Q92731ESR2
T80896DI0254Menopausal disorder[ICD-11: GA30]Q92731ESR2
T80896DI0432Vasomotor/allergic rhinitis[ICD-11: CA08]Q92731ESR2
T69506DI0126Dizziness and giddiness[ICD-11: MB48]Q14994NR1I3
T33901DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]Q9UHC9NPC1L1
T65200DI0210Influenza[ICD-11: 1E30-1E32]P28845HSD11B1
T65200DI0239Lupus erythematosus[ICD-11: 4A40]P28845HSD11B1
T65200DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P28845HSD11B1
T86273DI0417Type 2 diabetes mellitus[ICD-11: 5A11]Q8TDU6GPBAR1
T41955DI0422Upper respiratory tract disorder[ICD-11: CA0Z]Q7Z2W7TRPM8
T02506DI0106COVID-19[ICD-11: 1D6Y]P03372ESR1

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