tetrahydro-TPP



Compound IDCDAMM01855
Common nametetrahydro-TPP
IUPAC name2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazolidin-5-yl]ethyl phosphono hydrogen phosphate
Molecular formulaC12H22N4O7P2S

Experimental data

Retention time19.01
Adduct[M+H]+
Actual mz429.07
Theoretical mz429.075
Error11.83
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.2955

Identifiers and class information

Inchi keyQMLRZDVHAMEWFV-UHFFFAOYNA-N
SmilesO=P(O)(O)OP(=O)(O)OCCC1SCN(CC2=CN=C(NC2=N)C)C1C
SuperclassOrganic oxygen compounds
ClassOrganic oxoanionic compounds

Plant source

  • Curcuma longa L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)0
    Number of non-conjugated amine groups (#amine)1
    Number of amidine and guanidine groups (#amidine)0
    Number of carboxylic acid groups (#acid)3
    Number of non-conjugated amide groups (#amide)0
    Number of rotatable bonds (#rotor)12
    Number of reactive functional groups (#rtvFG)2
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)428.336
    Computed dipole moment(dipole)6.942
    Total solvent accessible surface area (SASA)681.262
    Hydrophobic component of SASA (FOSA)282.381
    Hydrophilic component of SASA (FISA)308.735
    Pie component of the SASA (PISA)46.187
    Weakly polar component of the SASA (WPSA)43.959
    Total solvent accesible volume (volume)1197.4
    Number of hydrogen bond donors (donorHB)2
    Number of hydrogen bond acceptors (accptHB)12
    Free energy of solvation of dipole (dip^2/V)0.0402456
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0249105
    Globularity descriptor (glob)0.800468
    Predicted polarizability in cubic angstroms (QPpolrz)34.502
    Predicted hexadecane/gas partition coefficient (QPlogPC16)12.629
    Predicted octanol/gas partition coefficient (QPlogPoct)21.631
    Predicted water/gas partition coefficient (QPlogPw)15.89
    Predicted octanol/water partition coefficient (QPlogPo/w)-1.001
    Predicted aqueous solubility (QPlogS)-2.214
    Conformation-independent predicted aqueous solubility (CIQPlogS)-2.58
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-0.285
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)0.047
    Predicted brain/blood partition coefficient (QPlogBB)-2.866
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)0.042
    Predicted skin permeability, log Kp (QPlogKp)-7.957
    PM3 calculated ionization potential (IP(ev))8.852
    PM3 calculated electron affinity (EA(eV))0.196
    Number of likely metabolic reactions (#metab)4
    Prediction of binding to human serum albumin (QPlogKhsa)-1.398
    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)175.299
    Number of nitrogen and oxygen atoms (#NandO)11
    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
    P00491PNPPurine nucleoside phosphorylaseT78198SwissTargetPrediction
    P06746POLBDNA polymerase beta (by homology)T06958SEA
    P29401TKTTransketolaseT67754SEA
    P41231P2RY2Purinergic receptor P2Y2T93515SEA
    Q15077P2RY6Pyrimidinergic receptor P2Y6T90782SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T78198DI0120Diabetes mellitus[ICD-11: 5A10]P00491PNP
    T78198DI0167Gout[ICD-11: FA25]P00491PNP
    T78198DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P00491PNP
    T78198DI0283Mycosis fungoides[ICD-11: 2B01]P00491PNP
    T78198DI0351Psoriasis[ICD-11: EA90]P00491PNP
    T06958DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P06746POLB
    T93515DI0436Visual system disease[ICD-11: 9E1Z]P41231P2RY2
    T90782DI0025Alzheimer disease[ICD-11: 8A20]Q15077P2RY6

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