Kuwanon L



Compound IDCDAMM02838
Common nameKuwanon L
IUPAC name2-[3-[6-(3,5-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
Molecular formulaC35H30O11

Experimental data

Retention time9.17
Adduct[M+H]+
Actual mz627.177
Theoretical mz627.186
Error14.47
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.6093

Identifiers and class information

Inchi keyCGTTUVXZNTWSEC-UHFFFAOYNA-N
SmilesO=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C(=C3O)C4C=C(C)CC(C5=CC=C(O)C=C5O)C4C(=O)C=6C=C(O)C=C(O)C6)C1
SuperclassPhenylpropanoids and polyketides
ClassFlavonoids

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)10
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)626.615
Computed dipole moment(dipole)5.414
Total solvent accessible surface area (SASA)864.854
Hydrophobic component of SASA (FOSA)147.927
Hydrophilic component of SASA (FISA)380.328
Pie component of the SASA (PISA)336.599
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1696.92
Number of hydrogen bond donors (donorHB)7
Number of hydrogen bond acceptors (accptHB)9.75
Free energy of solvation of dipole (dip^2/V)0.017276
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0298271
Globularity descriptor (glob)0.79554
Predicted polarizability in cubic angstroms (QPpolrz)58.55
Predicted hexadecane/gas partition coefficient (QPlogPC16)20.572
Predicted octanol/gas partition coefficient (QPlogPoct)36.633
Predicted water/gas partition coefficient (QPlogPw)24.327
Predicted octanol/water partition coefficient (QPlogPo/w)2.603
Predicted aqueous solubility (QPlogS)-6.043
Conformation-independent predicted aqueous solubility (CIQPlogS)-9.074
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-6.446
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)2.45
Predicted brain/blood partition coefficient (QPlogBB)-4.046
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)0.745
Predicted skin permeability, log Kp (QPlogKp)-6.383
PM3 calculated ionization potential (IP(ev))9.106
PM3 calculated electron affinity (EA(eV))0.548
Number of likely metabolic reactions (#metab)16
Prediction of binding to human serum albumin (QPlogKhsa)0.511
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)10.279
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)221.255
Number of nitrogen and oxygen atoms (#NandO)11
Number of violations of Lipinski’s rule of five (RuleOfFive)3
Number of violations of Jorgensen’s rule of three (RuleOfThree)3

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
P18031PTPN1Protein-tyrosine phosphatase 1BT16347SwissTargetPrediction
P20151KLK2Kallikrein 2T01908SEA
Q16678CYP1B1Cytochrome P450 1B1T92521SEA
P16152CBR1Carbonyl reductase [NADPH] 1T70518SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T16347DI0009Acute diabete complication[ICD-11: 5A2Y]P18031PTPN1
T16347DI0062Breast cancer[ICD-11: 2C60-2C6Y]P18031PTPN1
T16347DI0308Obesity[ICD-11: 5B80-5B81]P18031PTPN1
T16347DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P18031PTPN1
T01908DI0213Innate/adaptive immunodeficiency[ICD-11: 4A00]P20151KLK2
T70518DI0037Asthma[ICD-11: CA23]P16152CBR1

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