Inositol 1,3,4-trisphosphate



Compound IDCDAMM02903
Common nameInositol 1,3,4-trisphosphate
IUPAC name(2,3,5-trihydroxy-4,6-diphosphonooxycyclohexyl) dihydrogen phosphate
Molecular formulaC6H15O15P3

Experimental data

Retention time4.52
Adduct[M+H]+
Actual mz420.965
Theoretical mz420.969
Error10.16
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.4922

Identifiers and class information

Inchi keyMMWCIQZXVOZEGG-MLQGYMEPSA-N
SmilesO=P(O)(O)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O
SuperclassOrganic oxygen compounds
ClassOrganooxygen compounds

Plant source

  • Clitoria ternatea L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)7
    Number of non-conjugated amine groups (#amine)0
    Number of amidine and guanidine groups (#amidine)0
    Number of carboxylic acid groups (#acid)6
    Number of non-conjugated amide groups (#amide)0
    Number of rotatable bonds (#rotor)15
    Number of reactive functional groups (#rtvFG)3
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)420.097
    Computed dipole moment(dipole)10.767
    Total solvent accessible surface area (SASA)603.636
    Hydrophobic component of SASA (FOSA)58.239
    Hydrophilic component of SASA (FISA)534.409
    Pie component of the SASA (PISA)0
    Weakly polar component of the SASA (WPSA)10.987
    Total solvent accesible volume (volume)1023.8
    Number of hydrogen bond donors (donorHB)9
    Number of hydrogen bond acceptors (accptHB)20.1
    Free energy of solvation of dipole (dip^2/V)0.113236
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0998947
    Globularity descriptor (glob)0.813828
    Predicted polarizability in cubic angstroms (QPpolrz)25.187
    Predicted hexadecane/gas partition coefficient (QPlogPC16)13.549
    Predicted octanol/gas partition coefficient (QPlogPoct)34.713
    Predicted water/gas partition coefficient (QPlogPw)34.481
    Predicted octanol/water partition coefficient (QPlogPo/w)-2.645
    Predicted aqueous solubility (QPlogS)-1.109
    Conformation-independent predicted aqueous solubility (CIQPlogS)-0.31
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)6.301
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)0.001
    Predicted brain/blood partition coefficient (QPlogBB)-5.693
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)0
    Predicted skin permeability, log Kp (QPlogKp)-9.929
    PM3 calculated ionization potential (IP(ev))9.893
    PM3 calculated electron affinity (EA(eV))0.064
    Number of likely metabolic reactions (#metab)3
    Prediction of binding to human serum albumin (QPlogKhsa)-2.72
    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)273.033
    Number of nitrogen and oxygen atoms (#NandO)15
    Number of violations of Lipinski’s rule of five (RuleOfFive)2
    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
    Q14643ITPR1Inositol 1,4,5-trisphosphate receptor type 1T82624SwissTargetPrediction and SEA
    Q14643ITPR1Inositol 1,4,5-trisphosphate receptor type 1T82624SwissTargetPrediction and SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T82624DI0190Hypertension[ICD-11: BA00-BA04]Q14643ITPR1
    T82624DI0190Hypertension[ICD-11: BA00-BA04]Q14643ITPR1

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