Speranculatine A



Compound IDCDAMM01911
Common nameSperanculatine A
IUPAC name3-hydroxy-5-[5-hydroxy-4-methoxy-1-methyl-2,6-dioxo-5-(2-oxopropyl)pyridin-3-yl]-4-methoxy-1-methyl-3-(2-oxopropyl)pyridine-2,6-dione
Molecular formulaC20H24N2O10

Experimental data

Retention time4.03
Adduct[M+H]+
Actual mz453.15
Theoretical mz453.15
Error0.39
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.1366

Identifiers and class information

Inchi keyXPTWLIFSBXWZNJ-YLBUIOQXNA-N
SmilesO=C1C(C=2C(=O)N(C(=O)C(O)(C2OC)CC(=O)C)C)=C(OC)C(O)(C(=O)N1C)CC(=O)C
SuperclassOrganoheterocyclic compounds
ClassPyridines and derivatives

Plant source

  • Curcuma longa L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)0
    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)9
    Number of reactive functional groups (#rtvFG)2
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)452.417
    Computed dipole moment(dipole)4.918
    Total solvent accessible surface area (SASA)672.997
    Hydrophobic component of SASA (FOSA)441.463
    Hydrophilic component of SASA (FISA)231.535
    Pie component of the SASA (PISA)0
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)1288.16
    Number of hydrogen bond donors (donorHB)0
    Number of hydrogen bond acceptors (accptHB)11
    Free energy of solvation of dipole (dip^2/V)0.018778
    Index of cohesive interaction in solids (ACxDN^.5/SA)0
    Globularity descriptor (glob)0.850742
    Predicted polarizability in cubic angstroms (QPpolrz)39.619
    Predicted hexadecane/gas partition coefficient (QPlogPC16)11.795
    Predicted octanol/gas partition coefficient (QPlogPoct)19.341
    Predicted water/gas partition coefficient (QPlogPw)11.763
    Predicted octanol/water partition coefficient (QPlogPo/w)0.74
    Predicted aqueous solubility (QPlogS)-1.746
    Conformation-independent predicted aqueous solubility (CIQPlogS)-4.168
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.947
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)63.133
    Predicted brain/blood partition coefficient (QPlogBB)-2.112
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)24.979
    Predicted skin permeability, log Kp (QPlogKp)-4.923
    PM3 calculated ionization potential (IP(ev))10.436
    PM3 calculated electron affinity (EA(eV))1.345
    Number of likely metabolic reactions (#metab)4
    Prediction of binding to human serum albumin (QPlogKhsa)-0.967
    Predicted qualitative human oral absorption (HumanOralAbsorption)2
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)50.539
    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)198.411
    Number of nitrogen and oxygen atoms (#NandO)12
    Number of violations of Lipinski’s rule of five (RuleOfFive)1
    Number of violations of Jorgensen’s rule of three (RuleOfThree)0

    Compound-target network

    Cytoscape Graph

    Protein targets associated with phytocompound

    Uniprot ID Gene name Target name TTD_ID Prediction source

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names

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