Kadsuphilol K



Compound IDCDAMM01644
Common nameKadsuphilol K
IUPAC name(3,9,11-trihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) benzoate
Molecular formulaC29H30O10

Experimental data

Retention time2.62
Adduct[M+H]+
Actual mz539.193
Theoretical mz539.191
Error4.12
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.5797

Identifiers and class information

Inchi keyKPIZSPPLKVFPIO-UHFFFAOYNA-N
SmilesO=C(OC1C=2C=C(OC)C(OC)=C(O)C2C3=C(OC)C=4OCOC4C=C3C(O)C(C)C1(O)C)C=5C=CC=CC5
SuperclassPhenylpropanoids and polyketides
ClassTannins

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)8
Number of reactive functional groups (#rtvFG)2
Predicted central nervous system activity (CNS)-1
Molecular weight (mol_MW)538.55
Computed dipole moment(dipole)4.198
Total solvent accessible surface area (SASA)772.936
Hydrophobic component of SASA (FOSA)441.878
Hydrophilic component of SASA (FISA)104.862
Pie component of the SASA (PISA)226.196
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1498.29
Number of hydrogen bond donors (donorHB)3
Number of hydrogen bond acceptors (accptHB)8.95
Free energy of solvation of dipole (dip^2/V)0.0117612
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0200558
Globularity descriptor (glob)0.819255
Predicted polarizability in cubic angstroms (QPpolrz)50.831
Predicted hexadecane/gas partition coefficient (QPlogPC16)15.084
Predicted octanol/gas partition coefficient (QPlogPoct)26.154
Predicted water/gas partition coefficient (QPlogPw)15.276
Predicted octanol/water partition coefficient (QPlogPo/w)4.24
Predicted aqueous solubility (QPlogS)-5.676
Conformation-independent predicted aqueous solubility (CIQPlogS)-7.382
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.535
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)1003.45
Predicted brain/blood partition coefficient (QPlogBB)-0.96
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)496.555
Predicted skin permeability, log Kp (QPlogKp)-1.887
PM3 calculated ionization potential (IP(ev))8.644
PM3 calculated electron affinity (EA(eV))0.517
Number of likely metabolic reactions (#metab)7
Prediction of binding to human serum albumin (QPlogKhsa)0.549
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)92.537
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)123.451
Number of nitrogen and oxygen atoms (#NandO)10
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
P08183ABCB1P-glycoprotein 1T25258SEA
P25101EDNRAEndothelin receptor ET-AT23499SEA
P24530EDNRBEndothelin receptor ET-BT92828SEA
P51843NR0B1Orphan nuclear receptor DAX-1T23191SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T25258DI0238Lung cancer[ICD-11: 2C25]P08183ABCB1
T23499DI0070Cardiovascular disease[ICD-11: BA00-BE2Z]P25101EDNRA
T23499DI0356Pulmonary hypertension[ICD-11: BB01]P25101EDNRA
T23499DI0425Urinary system clinical symptom[ICD-11: MF8Y]P25101EDNRA
T92828DI0070Cardiovascular disease[ICD-11: BA00-BE2Z]P24530EDNRB
T92828DI0356Pulmonary hypertension[ICD-11: BB01]P24530EDNRB

Copyright © 2025