withametelin Q



Compound IDCDAMM02997
Common namewithametelin Q
IUPAC name8-[1-hydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one
Molecular formulaC34H50O10

Experimental data

Retention time18.18
Adduct[M+H]+
Actual mz619.346
Theoretical mz619.347
Error2.54
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.7254

Identifiers and class information

Inchi keySLYFUNAQCWZWMB-VUUPLKBFSA-N
SmilesO=C1OC2CC(OCC2C3CCC4C5CC=C6CC(OC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)C5CCC34C)(C1=C)C
SuperclassLipids and lipid-like molecules
ClassSteroids and steroid derivatives

Plant source

  • Clitoria ternatea L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)1
    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)9
    Number of reactive functional groups (#rtvFG)2
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)618.763
    Computed dipole moment(dipole)8.019
    Total solvent accessible surface area (SASA)903.003
    Hydrophobic component of SASA (FOSA)597.592
    Hydrophilic component of SASA (FISA)249.403
    Pie component of the SASA (PISA)56.007
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)1777.42
    Number of hydrogen bond donors (donorHB)5
    Number of hydrogen bond acceptors (accptHB)15.65
    Free energy of solvation of dipole (dip^2/V)0.0361791
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0387535
    Globularity descriptor (glob)0.785845
    Predicted polarizability in cubic angstroms (QPpolrz)59.734
    Predicted hexadecane/gas partition coefficient (QPlogPC16)17.991
    Predicted octanol/gas partition coefficient (QPlogPoct)36.496
    Predicted water/gas partition coefficient (QPlogPw)24.723
    Predicted octanol/water partition coefficient (QPlogPo/w)1.829
    Predicted aqueous solubility (QPlogS)-5.535
    Conformation-independent predicted aqueous solubility (CIQPlogS)-5.61
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.264
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)42.737
    Predicted brain/blood partition coefficient (QPlogBB)-2.671
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)16.384
    Predicted skin permeability, log Kp (QPlogKp)-5.055
    PM3 calculated ionization potential (IP(ev))9.775
    PM3 calculated electron affinity (EA(eV))0.27
    Number of likely metabolic reactions (#metab)8
    Prediction of binding to human serum albumin (QPlogKhsa)-0.034
    Predicted qualitative human oral absorption (HumanOralAbsorption)2
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)53.882
    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)163.996
    Number of nitrogen and oxygen atoms (#NandO)10
    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
    P11413G6PDGlucose-6-phosphate 1-dehydrogenaseT63484SEA
    P05093CYP17A1Cytochrome P450 17A1T89041SEA
    P60568IL2Interleukin-2T61698SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T63484DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P11413G6PD
    T89041DI0346Prostate cancer[ICD-11: 2C82]P05093CYP17A1
    T61698DI0275Multiple sclerosis[ICD-11: 8A40]P60568IL2
    T61698DI0361Renal cell carcinoma[ICD-11: 2C90]P60568IL2

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