Germbudine



Compound IDCDAMM01879
Common nameGermbudine
IUPAC name[10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-(2-methylbutanoyloxy)-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 2,3-dihydroxy-2-methylbutanoate
Molecular formulaC37H59NO12

Experimental data

Retention time22.9
Adduct[M+H]+
Actual mz710.421
Theoretical mz710.411
Error13.27
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.8833

Identifiers and class information

Inchi keyLWSPRPDSPCBAKK-UHFFFAOYNA-N
SmilesO=C(OC1C(O)C2C(CN3CC(C)CCC3C2(O)C)C4CC56OC7(O)C(OC(=O)C(O)(C)C(O)C)CCC6(C)C7CC(O)C5C14O)C(C)CC
SuperclassLipids and lipid-like molecules
ClassSteroids and steroid derivatives

Plant source

  • Curcuma longa L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)2
    Number of non-conjugated amine groups (#amine)1
    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)13
    Number of reactive functional groups (#rtvFG)2
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)709.873
    Computed dipole moment(dipole)6.647
    Total solvent accessible surface area (SASA)927.114
    Hydrophobic component of SASA (FOSA)708.279
    Hydrophilic component of SASA (FISA)218.835
    Pie component of the SASA (PISA)0
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)1989.53
    Number of hydrogen bond donors (donorHB)6
    Number of hydrogen bond acceptors (accptHB)13.85
    Free energy of solvation of dipole (dip^2/V)0.0222087
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0365925
    Globularity descriptor (glob)0.825149
    Predicted polarizability in cubic angstroms (QPpolrz)65.12
    Predicted hexadecane/gas partition coefficient (QPlogPC16)19.01
    Predicted octanol/gas partition coefficient (QPlogPoct)38.634
    Predicted water/gas partition coefficient (QPlogPw)23.001
    Predicted octanol/water partition coefficient (QPlogPo/w)3.312
    Predicted aqueous solubility (QPlogS)-4.446
    Conformation-independent predicted aqueous solubility (CIQPlogS)-6.616
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.087
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)20.777
    Predicted brain/blood partition coefficient (QPlogBB)-1.964
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)8.313
    Predicted skin permeability, log Kp (QPlogKp)-6.367
    PM3 calculated ionization potential (IP(ev))8.792
    PM3 calculated electron affinity (EA(eV))-0.6
    Number of likely metabolic reactions (#metab)7
    Prediction of binding to human serum albumin (QPlogKhsa)0.615
    Predicted qualitative human oral absorption (HumanOralAbsorption)2
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)31.046
    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)193.657
    Number of nitrogen and oxygen atoms (#NandO)13
    Number of violations of Lipinski’s rule of five (RuleOfFive)3
    Number of violations of Jorgensen’s rule of three (RuleOfThree)2

    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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