Evorine



Compound IDCDAMM01872
Common nameEvorine
IUPAC name(18,19,21-triacetyloxy-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl)methyl acetate
Molecular formulaC34H41NO16

Experimental data

Retention time23.97
Adduct[M+H]+
Actual mz720.259
Theoretical mz720.25
Error11.56
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.8575

Identifiers and class information

Inchi keyGARAEILXWIXANX-UHFFFAOYNA-N
SmilesO=C1OCC2(OC34C(O)C2C(=O)C(OC(=O)C)C4(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C(C)C(C5=NC=CC=C15)C)C3(O)C)C
SuperclassAlkaloids and derivatives
Class

Plant source

  • Curcuma longa L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)3
    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)7
    Number of reactive functional groups (#rtvFG)7
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)719.695
    Computed dipole moment(dipole)8.136
    Total solvent accessible surface area (SASA)861.191
    Hydrophobic component of SASA (FOSA)518.927
    Hydrophilic component of SASA (FISA)220.038
    Pie component of the SASA (PISA)122.227
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)1895.01
    Number of hydrogen bond donors (donorHB)2
    Number of hydrogen bond acceptors (accptHB)18.2
    Free energy of solvation of dipole (dip^2/V)0.0349334
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0298873
    Globularity descriptor (glob)0.85995
    Predicted polarizability in cubic angstroms (QPpolrz)66.357
    Predicted hexadecane/gas partition coefficient (QPlogPC16)17.995
    Predicted octanol/gas partition coefficient (QPlogPoct)36.302
    Predicted water/gas partition coefficient (QPlogPw)23.432
    Predicted octanol/water partition coefficient (QPlogPo/w)2.141
    Predicted aqueous solubility (QPlogS)-4.052
    Conformation-independent predicted aqueous solubility (CIQPlogS)-6.617
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.381
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)81.149
    Predicted brain/blood partition coefficient (QPlogBB)-1.842
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)32.765
    Predicted skin permeability, log Kp (QPlogKp)-4.472
    PM3 calculated ionization potential (IP(ev))10.324
    PM3 calculated electron affinity (EA(eV))0.732
    Number of likely metabolic reactions (#metab)9
    Prediction of binding to human serum albumin (QPlogKhsa)-0.119
    Predicted qualitative human oral absorption (HumanOralAbsorption)2
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)47.737
    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)261.218
    Number of nitrogen and oxygen atoms (#NandO)17
    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
    P08183ABCB1P-glycoprotein 1T25258SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T25258DI0238Lung cancer[ICD-11: 2C25]P08183ABCB1

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