Fevicordin B 2-gentiobioside



Compound IDCDAMM03016
Common nameFevicordin B 2-gentiobioside
IUPAC name[6-[3,16-dihydroxy-4,9,13,14-tetramethyl-11-oxo-2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate
Molecular formulaC43H64O18

Experimental data

Retention time23.35
Adduct[M+K]+
Actual mz907.367
Theoretical mz907.372
Error5.79
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.3927

Identifiers and class information

Inchi keyVZFXZQQZJZPIGO-UHFFFAOYNA-N
SmilesO=C(OC(C)(C)CCC(=O)C(O)(C)C1C(O)CC2(C)C3CCC4=C(C(O)=C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C=C4C3(C(=O)CC12C)C)C)C
SuperclassLipids and lipid-like molecules
ClassSteroids and steroid derivatives

Plant source

  • Clitoria ternatea L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)10
    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)22
    Number of reactive functional groups (#rtvFG)3
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)868.968
    Computed dipole moment(dipole)10.309
    Total solvent accessible surface area (SASA)983.494
    Hydrophobic component of SASA (FOSA)685.047
    Hydrophilic component of SASA (FISA)292.465
    Pie component of the SASA (PISA)5.981
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)2225.19
    Number of hydrogen bond donors (donorHB)10
    Number of hydrogen bond acceptors (accptHB)26.95
    Free energy of solvation of dipole (dip^2/V)0.04776
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0866537
    Globularity descriptor (glob)0.838116
    Predicted polarizability in cubic angstroms (QPpolrz)68.829
    Predicted hexadecane/gas partition coefficient (QPlogPC16)22.172
    Predicted octanol/gas partition coefficient (QPlogPoct)53.473
    Predicted water/gas partition coefficient (QPlogPw)40.454
    Predicted octanol/water partition coefficient (QPlogPo/w)-0.485
    Predicted aqueous solubility (QPlogS)-1.808
    Conformation-independent predicted aqueous solubility (CIQPlogS)-5.815
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.18
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)16.69
    Predicted brain/blood partition coefficient (QPlogBB)-3.538
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)5.93
    Predicted skin permeability, log Kp (QPlogKp)-4.776
    PM3 calculated ionization potential (IP(ev))8.598
    PM3 calculated electron affinity (EA(eV))-0.439
    Number of likely metabolic reactions (#metab)14
    Prediction of binding to human serum albumin (QPlogKhsa)-1.155
    Predicted qualitative human oral absorption (HumanOralAbsorption)1
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)7.112
    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)302.32
    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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