Immunoside



Compound IDCDAMM02933
Common nameImmunoside
IUPAC name2-[4-hydroxy-2-(hydroxymethyl)-6-(5\',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2\'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Molecular formulaC45H74O16

Experimental data

Retention time28.06
Adduct[M+Na]+
Actual mz893.494
Theoretical mz893.487
Error7.59
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.0995

Identifiers and class information

Inchi keyKFYOFJUUTSALEH-BIFDYHRWNA-N
SmilesOCC1OC(OC2CCC3(C)C(CCC4C3CCC5(C)C4CC6OC7(OCC(C)CC7)C(C)C65)C2)C(OC8OC(C)C(O)C(O)C8O)C(O)C1OC9OC(C)C(O)C(O)C9O
SuperclassLipids and lipid-like molecules
ClassSteroids and steroid derivatives

Plant source

  • Clitoria ternatea L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)11
    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)15
    Number of reactive functional groups (#rtvFG)4
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)871.07
    Computed dipole moment(dipole)5.511
    Total solvent accessible surface area (SASA)1083.29
    Hydrophobic component of SASA (FOSA)839.606
    Hydrophilic component of SASA (FISA)243.687
    Pie component of the SASA (PISA)0
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)2329.05
    Number of hydrogen bond donors (donorHB)8
    Number of hydrogen bond acceptors (accptHB)25.3
    Free energy of solvation of dipole (dip^2/V)0.0130388
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0660571
    Globularity descriptor (glob)0.784401
    Predicted polarizability in cubic angstroms (QPpolrz)77.423
    Predicted hexadecane/gas partition coefficient (QPlogPC16)22.789
    Predicted octanol/gas partition coefficient (QPlogPoct)51.918
    Predicted water/gas partition coefficient (QPlogPw)37.312
    Predicted octanol/water partition coefficient (QPlogPo/w)1.013
    Predicted aqueous solubility (QPlogS)-4.447
    Conformation-independent predicted aqueous solubility (CIQPlogS)-6.319
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.021
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)48.419
    Predicted brain/blood partition coefficient (QPlogBB)-2.981
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)18.75
    Predicted skin permeability, log Kp (QPlogKp)-4.571
    PM3 calculated ionization potential (IP(ev))10.324
    PM3 calculated electron affinity (EA(eV))-1.404
    Number of likely metabolic reactions (#metab)8
    Prediction of binding to human serum albumin (QPlogKhsa)-0.638
    Predicted qualitative human oral absorption (HumanOralAbsorption)2
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)24.161
    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)217.037
    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
    Q05586GRIN1Glutamate NMDA receptor; GRIN1/GRIN2BT62276SEA
    P15692VEGFAVascular endothelial growth factor AT20761SwissTargetPrediction
    P05230FGF1Acidic fibroblast growth factorT18639SwissTargetPrediction and SEA
    P09038FGF2Basic fibroblast growth factorT31621SwissTargetPrediction
    Q9Y251HPSEHeparanaseT47623SwissTargetPrediction
    P60568IL2Interleukin-2T61698SEA
    P04746AMY2APancreatic alpha-amylaseT86918SEA
    Q13224GRIN2BGlutamate [NMDA] receptor subunit epsilon 2T76414SEA
    O15399GRIN2DGlutamate [NMDA] receptor subunit epsilon 4T56588SEA
    Q14957GRIN2CGlutamate receptor ionotropic NMDA 2CT72595SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T62276DI0046Bacterial infection[ICD-11: 1A00-1C4Z]Q05586GRIN1
    T62276DI0182HIV-infected patients with tuberculosis[ICD-11: 1B10-1B14]Q05586GRIN1
    T20761DI0095Colorectal cancer[ICD-11: 2B91]P15692VEGFA
    T20761DI0365Retinopathy[ICD-11: 9B71]P15692VEGFA
    T20761DI0430Vascular system developmental anomaly[ICD-11: LA90]P15692VEGFA
    T18639DI0081Chronic arterial occlusive disease[ICD-11: BD4Z]P05230FGF1
    T18639DI0102Coronary atherosclerosis[ICD-11: BA52]P05230FGF1
    T31621DI0005Acne vulgaris[ICD-11: ED80]P09038FGF2
    T47623DI0020African trypanosomiasis[ICD-11: 1F51]Q9Y251HPSE
    T47623DI0310Ocular disease[ICD-11: N.A.]Q9Y251HPSE
    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
    T76414DI0024Alpha-1-antitrypsin deficiency[ICD-11: 5C5A]Q13224GRIN2B
    T56588DI0296Neurodegenerative disorder[ICD-11: 8A20-8A23]O15399GRIN2D
    T72595DI0296Neurodegenerative disorder[ICD-11: 8A20-8A23]Q14957GRIN2C

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