Hoduloside VIII



Compound IDCDAMM03029
Common nameHoduloside VIII
IUPAC name17-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-4,4,8,10-tetramethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-14-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
Molecular formulaC46H76O18

Experimental data

Retention time19.54
Adduct[M+H]+
Actual mz917.508
Theoretical mz917.51
Error2.92
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.0327

Identifiers and class information

Inchi keyRDSYZBZVCGNHLV-MDWZMJQENA-N
SmilesO=C1CC2(COC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)C(CCC5C6(C)CCC(OC7OCC(O)C(O)C7O)C(C)(C)C6CCC52C)C1C(O)(C)CC=CC(O)(C)C
SuperclassLipids and lipid-like molecules
ClassPrenol lipids

Plant source

  • Clitoria ternatea L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)16
    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)23
    Number of reactive functional groups (#rtvFG)4
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)917.096
    Computed dipole moment(dipole)13.085
    Total solvent accessible surface area (SASA)1275.08
    Hydrophobic component of SASA (FOSA)857.362
    Hydrophilic component of SASA (FISA)412.702
    Pie component of the SASA (PISA)5.014
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)2611.67
    Number of hydrogen bond donors (donorHB)10
    Number of hydrogen bond acceptors (accptHB)28
    Free energy of solvation of dipole (dip^2/V)0.0655627
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0694418
    Globularity descriptor (glob)0.719295
    Predicted polarizability in cubic angstroms (QPpolrz)83.645
    Predicted hexadecane/gas partition coefficient (QPlogPC16)28.035
    Predicted octanol/gas partition coefficient (QPlogPoct)59.419
    Predicted water/gas partition coefficient (QPlogPw)42.781
    Predicted octanol/water partition coefficient (QPlogPo/w)-0.071
    Predicted aqueous solubility (QPlogS)-4.9
    Conformation-independent predicted aqueous solubility (CIQPlogS)-5.96
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-6.098
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)1.209
    Predicted brain/blood partition coefficient (QPlogBB)-6.141
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)0.347
    Predicted skin permeability, log Kp (QPlogKp)-6.9
    PM3 calculated ionization potential (IP(ev))10.102
    PM3 calculated electron affinity (EA(eV))-0.707
    Number of likely metabolic reactions (#metab)14
    Prediction of binding to human serum albumin (QPlogKhsa)-1.103
    Predicted qualitative human oral absorption (HumanOralAbsorption)1
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)0
    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)293.752
    Number of nitrogen and oxygen atoms (#NandO)18
    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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