1-Deacetylkhivorin



Compound IDCDAMM03037
Common name1-Deacetylkhivorin
IUPAC name[19-acetyloxy-7-(furan-3-yl)-13-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-15-yl] benzoate
Molecular formulaC35H42O9

Experimental data

Retention time18.15
Adduct[M+H]+
Actual mz607.294
Theoretical mz607.29
Error5.8
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.9158

Identifiers and class information

Inchi keyZTGPSTYYUNINKP-KXQGSIIONA-N
SmilesO=C(OC1CC(O)C2(C)C3CCC4(C)C(OC(=O)C5OC54C3(C)C(OC(=O)C)CC2C1(C)C)C6=COC=C6)C=7C=CC=CC7
SuperclassLipids and lipid-like molecules
ClassPrenol lipids

Plant source

  • Clitoria ternatea 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)4
    Number of reactive functional groups (#rtvFG)5
    Predicted central nervous system activity (CNS)-1
    Molecular weight (mol_MW)606.711
    Computed dipole moment(dipole)1.55
    Total solvent accessible surface area (SASA)832.64
    Hydrophobic component of SASA (FOSA)400.112
    Hydrophilic component of SASA (FISA)124.927
    Pie component of the SASA (PISA)307.601
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)1675.27
    Number of hydrogen bond donors (donorHB)1
    Number of hydrogen bond acceptors (accptHB)11.2
    Free energy of solvation of dipole (dip^2/V)0.0014339
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0134512
    Globularity descriptor (glob)0.819277
    Predicted polarizability in cubic angstroms (QPpolrz)61.259
    Predicted hexadecane/gas partition coefficient (QPlogPC16)16.863
    Predicted octanol/gas partition coefficient (QPlogPoct)28.422
    Predicted water/gas partition coefficient (QPlogPw)16.279
    Predicted octanol/water partition coefficient (QPlogPo/w)4.563
    Predicted aqueous solubility (QPlogS)-6.423
    Conformation-independent predicted aqueous solubility (CIQPlogS)-7.591
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.923
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)647.465
    Predicted brain/blood partition coefficient (QPlogBB)-0.918
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)309.241
    Predicted skin permeability, log Kp (QPlogKp)-2.354
    PM3 calculated ionization potential (IP(ev))9.649
    PM3 calculated electron affinity (EA(eV))0.409
    Number of likely metabolic reactions (#metab)3
    Prediction of binding to human serum albumin (QPlogKhsa)0.714
    Predicted qualitative human oral absorption (HumanOralAbsorption)1
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)91.017
    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)132.048
    Number of nitrogen and oxygen atoms (#NandO)9
    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
    P06746POLBDNA polymerase beta (by homology)T06958SEA
    P08183ABCB1P-glycoprotein 1T25258SEA
    P41145OPRK1Kappa Opioid receptorT60693SEA
    O75908SOAT2Acyl coenzyme A:cholesterol acyltransferase 2T14463SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T06958DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P06746POLB
    T25258DI0238Lung cancer[ICD-11: 2C25]P08183ABCB1
    T60693DI0304Non-specific cutaneous vascular symptom[ICD-11: ME64]P41145OPRK1
    T60693DI0324Pain[ICD-11: MG30-MG3Z]P41145OPRK1
    T60693DI0349Pruritus[ICD-11: EC90]P41145OPRK1
    T14463DI0017Adrenal cancer[ICD-11: 2D11]O75908SOAT2

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