2,5-Dideoxy-2,5-imino-glycero-D-manno-heptitol



Compound IDCDAMM01902
Common name2,5-Dideoxy-2,5-imino-glycero-D-manno-heptitol
IUPAC name2-(1,2-dihydroxyethyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
Molecular formulaC7H15NO5

Experimental data

Retention time10.12
Adduct[M+H]+
Actual mz194.102
Theoretical mz194.102
Error1.15
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.2455

Identifiers and class information

Inchi keyZJRUOSSQTZGFJV-LGLUPNRXNA-N
SmilesOCC(O)C1NC(CO)C(O)C1O
SuperclassOrganoheterocyclic compounds
ClassPyrrolidines

Plant source

  • Curcuma longa L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)2
    Number of non-conjugated amine groups (#amine)1
    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)8
    Number of reactive functional groups (#rtvFG)0
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)193.199
    Computed dipole moment(dipole)3.864
    Total solvent accessible surface area (SASA)393.715
    Hydrophobic component of SASA (FOSA)165.698
    Hydrophilic component of SASA (FISA)228.017
    Pie component of the SASA (PISA)0
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)642.191
    Number of hydrogen bond donors (donorHB)6
    Number of hydrogen bond acceptors (accptHB)10
    Free energy of solvation of dipole (dip^2/V)0.0232445
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0622148
    Globularity descriptor (glob)0.914308
    Predicted polarizability in cubic angstroms (QPpolrz)14.41
    Predicted hexadecane/gas partition coefficient (QPlogPC16)7.314
    Predicted octanol/gas partition coefficient (QPlogPoct)18.769
    Predicted water/gas partition coefficient (QPlogPw)19.09
    Predicted octanol/water partition coefficient (QPlogPo/w)-2.53
    Predicted aqueous solubility (QPlogS)0.27
    Conformation-independent predicted aqueous solubility (CIQPlogS)0.595
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.645
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)17.003
    Predicted brain/blood partition coefficient (QPlogBB)-1.339
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)6.693
    Predicted skin permeability, log Kp (QPlogKp)-7.016
    PM3 calculated ionization potential (IP(ev))9.269
    PM3 calculated electron affinity (EA(eV))-2.031
    Number of likely metabolic reactions (#metab)5
    Prediction of binding to human serum albumin (QPlogKhsa)-0.942
    Predicted qualitative human oral absorption (HumanOralAbsorption)2
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)21.198
    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)124.145
    Number of nitrogen and oxygen atoms (#NandO)6
    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
    O00754MAN2B1Lysosomal alpha-mannosidaseT63156SwissTargetPrediction
    P06280GLAAlpha-galactosidase AT61339SwissTargetPrediction
    P16278GLB1Beta-galactosidase (by homology)T73134SwissTargetPrediction
    Q16739UGCGCeramide glucosyltransferaseT14908SwissTargetPrediction
    O43451MGAMMaltase-glucoamylaseT92777SwissTargetPrediction
    P10253GAALysosomal alpha-glucosidase (by homology)T31514SwissTargetPrediction and SEA
    P06280GLAAlpha-galactosidase AT61339SwissTargetPrediction and SEA
    P06280GLAAlpha-galactosidase AT61339SwissTargetPrediction and SEA
    P04062GBABeta-glucocerebrosidaseT84173SwissTargetPrediction
    P06737PYGLLiver glycogen phosphorylaseT19184SwissTargetPrediction
    Q9UMJ8GBA1Lysosomal acid glucosylceramidaseT63243SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T63156DI0242Lysosomal disease[ICD-11: 5C56]O00754MAN2B1
    T61339DI0201Inborn carbohydrate metabolism error[ICD-11: 5C51]P06280GLA
    T73134DI0242Lysosomal disease[ICD-11: 5C56]P16278GLB1
    T14908DI0242Lysosomal disease[ICD-11: 5C56]Q16739UGCG
    T14908DI0257Metabolic disorder[ICD-11: 5C50-5D2Z]Q16739UGCG
    T92777DI0009Acute diabete complication[ICD-11: 5A2Y]O43451MGAM
    T92777DI0201Inborn carbohydrate metabolism error[ICD-11: 5C51]O43451MGAM
    T31514DI0201Inborn carbohydrate metabolism error[ICD-11: 5C51]P10253GAA
    T61339DI0201Inborn carbohydrate metabolism error[ICD-11: 5C51]P06280GLA
    T61339DI0201Inborn carbohydrate metabolism error[ICD-11: 5C51]P06280GLA
    T84173DI0257Metabolic disorder[ICD-11: 5C50-5D2Z]P04062GBA
    T63243DI0242Lysosomal disease[ICD-11: 5C56]Q9UMJ8GBA1

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