Balagyptin



Compound IDCDAMM03018
Common nameBalagyptin
IUPAC name2-[[3,4-dihydroxy-6-[[16-hydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
Molecular formulaC39H64O16

Experimental data

Retention time17.6
Adduct[M+H]+
Actual mz789.436
Theoretical mz789.426
Error12.7
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.7846

Identifiers and class information

Inchi keyDHEBGTQGALZORI-UHFFFAOYNA-N
SmilesOC(C)C1C(O)CC2C3CC=C4CC(OC5OC(COC6OC(C)C(O)C(O)C6O)C(O)C(O)C5OC7OC(C)C(O)C(O)C7O)CCC4(C)C3CCC21C
SuperclassLipids and lipid-like molecules
ClassSteroids and steroid derivatives

Plant source

  • Clitoria ternatea 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)18
    Number of reactive functional groups (#rtvFG)3
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)788.925
    Computed dipole moment(dipole)3.836
    Total solvent accessible surface area (SASA)1029.11
    Hydrophobic component of SASA (FOSA)730.724
    Hydrophilic component of SASA (FISA)273.114
    Pie component of the SASA (PISA)25.269
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)2150.27
    Number of hydrogen bond donors (donorHB)10
    Number of hydrogen bond acceptors (accptHB)27.2
    Free energy of solvation of dipole (dip^2/V)0.0068445
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0835811
    Globularity descriptor (glob)0.782887
    Predicted polarizability in cubic angstroms (QPpolrz)68.583
    Predicted hexadecane/gas partition coefficient (QPlogPC16)22.222
    Predicted octanol/gas partition coefficient (QPlogPoct)52.642
    Predicted water/gas partition coefficient (QPlogPw)41.693
    Predicted octanol/water partition coefficient (QPlogPo/w)-1.075
    Predicted aqueous solubility (QPlogS)-2.885
    Conformation-independent predicted aqueous solubility (CIQPlogS)-3.98
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.166
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)25.466
    Predicted brain/blood partition coefficient (QPlogBB)-3.492
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)9.362
    Predicted skin permeability, log Kp (QPlogKp)-4.736
    PM3 calculated ionization potential (IP(ev))9.437
    PM3 calculated electron affinity (EA(eV))-1.113
    Number of likely metabolic reactions (#metab)12
    Prediction of binding to human serum albumin (QPlogKhsa)-1.402
    Predicted qualitative human oral absorption (HumanOralAbsorption)1
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)6.94
    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)242.134
    Number of nitrogen and oxygen atoms (#NandO)16
    Number of violations of Lipinski’s rule of five (RuleOfFive)3
    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
    Q15125EBPAnti-estrogen binding site (AEBS)T25317SEA
    P31213SRD5A2Steroid 5-alpha-reductase 2T71390SEA
    P08185SERPINA6Corticosteroid binding globulinT88452SEA
    Q9UHC9NPC1L1Niemann-Pick C1-like protein 1T33901SEA
    Q13133NR1H3LXR-alphaT52297SEA
    P11413G6PDGlucose-6-phosphate 1-dehydrogenaseT63484SEA
    P05093CYP17A1Cytochrome P450 17A1T89041SEA
    P05230FGF1Acidic fibroblast growth factorT18639SEA
    P60568IL2Interleukin-2T61698SwissTargetPrediction and SEA
    P04746AMY2APancreatic alpha-amylaseT86918SEA
    Q9GZQ4NMUR2Neuromedin-U receptor 2T04210SEA
    Q99417MYCBPMYCBP messenger RNAT37298SEA
    O15439ABCC4Multidrug resistance protein 4T39919SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T25317DI0366Rheumatoid arthritis[ICD-11: FA20]Q15125EBP
    T71390DI0348Prostate hyperplasia[ICD-11: GA90]P31213SRD5A2
    T88452DI0037Asthma[ICD-11: CA23]P08185SERPINA6
    T88452DI0339Postoperative inflammation[ICD-11: 1A00-CA43]P08185SERPINA6
    T88452DI0362Respiratory system disease[ICD-11: CB40-CB7Z]P08185SERPINA6
    T33901DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]Q9UHC9NPC1L1
    T52297DI0117Depression[ICD-11: 6A70-6A7Z]Q13133NR1H3
    T63484DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P11413G6PD
    T89041DI0346Prostate cancer[ICD-11: 2C82]P05093CYP17A1
    T18639DI0081Chronic arterial occlusive disease[ICD-11: BD4Z]P05230FGF1
    T18639DI0102Coronary atherosclerosis[ICD-11: BA52]P05230FGF1
    T61698DI0275Multiple sclerosis[ICD-11: 8A40]P60568IL2
    T61698DI0361Renal cell carcinoma[ICD-11: 2C90]P60568IL2
    T86918DI0110Cystic fibrosis[ICD-11: CA25]P04746AMY2A
    T86918DI0328Pancreatic malfunction[ICD-11: DC30-DC3Z]P04746AMY2A
    T37298DI0235Liver cancer[ICD-11: 2C12]Q99417MYCBP

    Copyright © 2025