erythro-6,8-Nonacosanediol



Compound IDCDAMM01862
Common nameerythro-6,8-Nonacosanediol
IUPAC namenonacosane-6,8-diol
Molecular formulaC29H60O2

Experimental data

Retention time15.29
Adduct[M+H]+
Actual mz441.467
Theoretical mz441.466
Error0.73
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.5678

Identifiers and class information

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

Plant source

  • Curcuma longa L.

    • 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)28
    Number of reactive functional groups (#rtvFG)0
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)440.792
    Computed dipole moment(dipole)0.25
    Total solvent accessible surface area (SASA)1094.34
    Hydrophobic component of SASA (FOSA)1018.56
    Hydrophilic component of SASA (FISA)75.775
    Pie component of the SASA (PISA)0
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)1913.88
    Number of hydrogen bond donors (donorHB)2
    Number of hydrogen bond acceptors (accptHB)3.4
    Free energy of solvation of dipole (dip^2/V)3.25e-05
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0043938
    Globularity descriptor (glob)0.681224
    Predicted polarizability in cubic angstroms (QPpolrz)52.461
    Predicted hexadecane/gas partition coefficient (QPlogPC16)18.452
    Predicted octanol/gas partition coefficient (QPlogPoct)20.235
    Predicted water/gas partition coefficient (QPlogPw)2.97
    Predicted octanol/water partition coefficient (QPlogPo/w)9.196
    Predicted aqueous solubility (QPlogS)-10.252
    Conformation-independent predicted aqueous solubility (CIQPlogS)-6.712
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-6.69
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)1893.76
    Predicted brain/blood partition coefficient (QPlogBB)-2.213
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)986.52
    Predicted skin permeability, log Kp (QPlogKp)-0.228
    PM3 calculated ionization potential (IP(ev))11.154
    PM3 calculated electron affinity (EA(eV))-2.536
    Number of likely metabolic reactions (#metab)2
    Prediction of binding to human serum albumin (QPlogKhsa)1.896
    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)41.324
    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
    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

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