Trinoranastreptene



Compound IDCDAMM01897
Common nameTrinoranastreptene
IUPAC name2,6-dimethyltricyclo[4.4.0.01,5]deca-2,9-diene
Molecular formulaC12H16

Experimental data

Retention time12.28
Adduct[M+H]+
Actual mz161.13
Theoretical mz161.132
Error11.02
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.6485

Identifiers and class information

Inchi keyGOAGZWVCKOCSLC-KNBWJCJHNA-N
SmilesC1=CC23C(=CCC2C3(C)CC1)C
SuperclassHydrocarbons
ClassUnsaturated hydrocarbons

Plant source

  • Curcuma longa 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)0
    Number of non-conjugated amide groups (#amide)0
    Number of rotatable bonds (#rotor)0
    Number of reactive functional groups (#rtvFG)0
    Predicted central nervous system activity (CNS)2
    Molecular weight (mol_MW)160.258
    Computed dipole moment(dipole)0.557
    Total solvent accessible surface area (SASA)395.758
    Hydrophobic component of SASA (FOSA)295.3
    Hydrophilic component of SASA (FISA)0
    Pie component of the SASA (PISA)100.458
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)654.769
    Number of hydrogen bond donors (donorHB)0
    Number of hydrogen bond acceptors (accptHB)0
    Free energy of solvation of dipole (dip^2/V)0.0004742
    Index of cohesive interaction in solids (ACxDN^.5/SA)0
    Globularity descriptor (glob)0.921426
    Predicted polarizability in cubic angstroms (QPpolrz)21.009
    Predicted hexadecane/gas partition coefficient (QPlogPC16)5.247
    Predicted octanol/gas partition coefficient (QPlogPoct)5.961
    Predicted water/gas partition coefficient (QPlogPw)0.332
    Predicted octanol/water partition coefficient (QPlogPo/w)4.167
    Predicted aqueous solubility (QPlogS)-4.632
    Conformation-independent predicted aqueous solubility (CIQPlogS)-4.632
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.282
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)9906.04
    Predicted brain/blood partition coefficient (QPlogBB)0.783
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)5899.29
    Predicted skin permeability, log Kp (QPlogKp)-1.166
    PM3 calculated ionization potential (IP(ev))9.326
    PM3 calculated electron affinity (EA(eV))-1.004
    Number of likely metabolic reactions (#metab)3
    Prediction of binding to human serum albumin (QPlogKhsa)0.519
    Predicted qualitative human oral absorption (HumanOralAbsorption)3
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)100
    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)0
    Number of nitrogen and oxygen atoms (#NandO)0
    Number of violations of Lipinski’s rule of five (RuleOfFive)0
    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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