erythro-6,8-Hexatriacontanediol



Compound IDCDAMM02833
Common nameerythro-6,8-Hexatriacontanediol
IUPAC namehexatriacontane-6,8-diol
Molecular formulaC36H74O2

Experimental data

Retention time4.49
Adduct[M+H]+
Actual mz539.579
Theoretical mz539.576
Error4.49
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.5417

Identifiers and class information

Inchi keyKGHDZWXKKZDUJI-UHFFFAOYNA-N
SmilesOC(CCCCC)CC(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC
SuperclassLipids and lipid-like molecules
ClassFatty Acyls

Pharmacokinetic properties

Number of descriptor values(#stars)12
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)35
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)538.979
Computed dipole moment(dipole)3.553
Total solvent accessible surface area (SASA)1320.17
Hydrophobic component of SASA (FOSA)1249.33
Hydrophilic component of SASA (FISA)70.839
Pie component of the SASA (PISA)0
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)2333.27
Number of hydrogen bond donors (donorHB)2
Number of hydrogen bond acceptors (accptHB)3.4
Free energy of solvation of dipole (dip^2/V)0.0054092
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0036422
Globularity descriptor (glob)0.644435
Predicted polarizability in cubic angstroms (QPpolrz)64.75
Predicted hexadecane/gas partition coefficient (QPlogPC16)23.415
Predicted octanol/gas partition coefficient (QPlogPoct)24.136
Predicted water/gas partition coefficient (QPlogPw)1.936
Predicted octanol/water partition coefficient (QPlogPo/w)11.933
Predicted aqueous solubility (QPlogS)-13.317
Conformation-independent predicted aqueous solubility (CIQPlogS)-8.749
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-7.285
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)2109.29
Predicted brain/blood partition coefficient (QPlogBB)-2.683
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)1108.42
Predicted skin permeability, log Kp (QPlogKp)0.535
PM3 calculated ionization potential (IP(ev))11.048
PM3 calculated electron affinity (EA(eV))-2.498
Number of likely metabolic reactions (#metab)2
Prediction of binding to human serum albumin (QPlogKhsa)2.784
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)40.669
Number of nitrogen and oxygen atoms (#NandO)2
Number of violations of Lipinski’s rule of five (RuleOfFive)2
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
P07327ADH1AAlcohol dehydrogenase alpha chainT65570SEA
P14555PLA2G2APhospholipase A2 group IIAT19160SEA
P04054PLA2G1BPhospholipase A2 group 1BT31479SEA
P23141CES1Acyl coenzyme A:cholesterol acyltransferaseT76369SEA
P00813ADAAdenosine deaminaseT03661SEA
P0DJD9PGA5Pepsin AT17863SEA
Q9HBW0LPAR2Lysophosphatidic acid receptor Edg-4T39380SEA
P43657LPAR6Lysophosphatidic acid receptor 6T13484SEA
O95136S1PR2Sphingosine 1-phosphate receptor Edg-5T47888SEA
O95977S1PR4Sphingosine 1-phosphate receptor Edg-6T17523SEA
Q9UBY5LPAR3Lysophosphatidic acid receptor Edg-7T95923SEA
Q92633LPAR1Lysophosphatidic acid receptor Edg-2T92640SEA
Q99677LPAR4Lysophosphatidic acid receptor 4T58130SEA
Q9UJM8HAO1Hydroxyacid oxidase 1T63170SEA
O95749GGPS1GeranyltranstransferaseT86528SEA
P40394ADH7Alcohol dehydrogenase class IVT09770SEA
Q4U2R8SLC22A6Solute carrier family 22 member 6 (by homology)T70680SEA
O60603TLR2Toll-like receptor 2T82078SEA
O95749GGPS1GeranyltranstransferaseT86528SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T65570DI0139Exposure to noxious substances harmful effect[ICD-11: NE61]P07327ADH1A
T19160DI0062Breast cancer[ICD-11: 2C60-2C6Y]P14555PLA2G2A
T31479DI0230Leishmaniasis[ICD-11: 1F54]P04054PLA2G1B
T31479DI0335Peroxisomal disease[ICD-11: 5C57]P04054PLA2G1B
T31479DI0367Rosacea[ICD-11: ED90]P04054PLA2G1B
T31479DI0398Synthesis disorder[ICD-11: 5C52-5C59]P04054PLA2G1B
T76369DI0335Peroxisomal disease[ICD-11: 5C57]P23141CES1
T76369DI0398Synthesis disorder[ICD-11: 5C52-5C59]P23141CES1
T03661DI0016Adaptive immunity immunodeficiency[ICD-11: 4A01]P00813ADA
T03661DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P00813ADA
T03661DI0249Mature B-cell leukaemia[ICD-11: 2A82]P00813ADA
T47888DI0419Ulcerative colitis[ICD-11: DD71]O95136S1PR2
T95923DI0146Fibrosis[ICD-11: GA14-GC01]Q9UBY5LPAR3
T95923DI0399Systemic sclerosis[ICD-11: 4A42]Q9UBY5LPAR3
T92640DI0146Fibrosis[ICD-11: GA14-GC01]Q92633LPAR1
T92640DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]Q92633LPAR1
T92640DI0351Psoriasis[ICD-11: EA90]Q92633LPAR1
T92640DI0399Systemic sclerosis[ICD-11: 4A42]Q92633LPAR1
T63170DI0201Inborn carbohydrate metabolism error[ICD-11: 5C51]Q9UJM8HAO1
T86528DI0057Bone paget disease[ICD-11: FB85]O95749GGPS1
T86528DI0237Low bone mass disorder[ICD-11: FB83]O95749GGPS1
T86528DI0267Mineral excesses[ICD-11: 5B91]O95749GGPS1
T86528DI0281Musculoskeletal disorder[ICD-11: FA00-FC0Z]O95749GGPS1
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
T86528DI0057Bone paget disease[ICD-11: FB85]O95749GGPS1
T86528DI0237Low bone mass disorder[ICD-11: FB83]O95749GGPS1
T86528DI0267Mineral excesses[ICD-11: 5B91]O95749GGPS1
T86528DI0281Musculoskeletal disorder[ICD-11: FA00-FC0Z]O95749GGPS1

Copyright © 2025