(+)-Linderatin



Compound IDCDAMM01414
Common name(+)-Linderatin
IUPAC name3-phenyl-1-[2,4,6-trihydroxy-3-(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)phenyl]propan-1-one
Molecular formulaC25H30O4

Experimental data

Retention time4.98
Adduct[M+H]+
Actual mz395.22
Theoretical mz395.221
Error4.49
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.0642

Identifiers and class information

Inchi keyGHISAUFWVUOBIR-QINVSXPYNA-N
SmilesO=C(C1=C(O)C=C(O)C(=C1O)C2C=C(C)CCC2C(C)C)CCC=3C=CC=CC3
SuperclassPhenylpropanoids and polyketides
ClassLinear 1,3-diarylpropanoids

Pharmacokinetic properties

Number of descriptor values(#stars)1
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)0
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)394.51
Computed dipole moment(dipole)6.104
Total solvent accessible surface area (SASA)709.767
Hydrophobic component of SASA (FOSA)330.616
Hydrophilic component of SASA (FISA)119.809
Pie component of the SASA (PISA)259.341
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1299
Number of hydrogen bond donors (donorHB)1
Number of hydrogen bond acceptors (accptHB)2.25
Free energy of solvation of dipole (dip^2/V)0.0286869
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0031701
Globularity descriptor (glob)0.811189
Predicted polarizability in cubic angstroms (QPpolrz)43.172
Predicted hexadecane/gas partition coefficient (QPlogPC16)13.203
Predicted octanol/gas partition coefficient (QPlogPoct)17.192
Predicted water/gas partition coefficient (QPlogPw)5.922
Predicted octanol/water partition coefficient (QPlogPo/w)5.989
Predicted aqueous solubility (QPlogS)-7.102
Conformation-independent predicted aqueous solubility (CIQPlogS)-7.161
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.824
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)724.014
Predicted brain/blood partition coefficient (QPlogBB)-1.132
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)348.942
Predicted skin permeability, log Kp (QPlogKp)-2.046
PM3 calculated ionization potential (IP(ev))9.207
PM3 calculated electron affinity (EA(eV))0.116
Number of likely metabolic reactions (#metab)8
Prediction of binding to human serum albumin (QPlogKhsa)1.4
Predicted qualitative human oral absorption (HumanOralAbsorption)1
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)79.478
Number of nitrogen and oxygen atoms (#NandO)4
Number of violations of Lipinski’s rule of five (RuleOfFive)1
Number of violations of Jorgensen’s rule of three (RuleOfThree)2

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
P09917ALOX5Arachidonate 5-lipoxygenaseT00140SwissTargetPrediction
P07195LDHBL-lactate dehydrogenase B chainT88057SEA
P08183ABCB1P-glycoprotein 1T25258SEA
P07711CTSLCathepsin LT98691SwissTargetPrediction
Q16548BCL2A1Bcl-2-related protein A1 (by homology)T12797SEA
Q14330GPR18N-arachidonyl glycine receptorT72267SEA
Q7RTX1TAS1R1Taste receptorT41263SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T00140DI0037Asthma[ICD-11: CA23]P09917ALOX5
T00140DI0147Filariasis[ICD-11: 1F66]P09917ALOX5
T00140DI0403Thrombocytopenia[ICD-11: 3B64]P09917ALOX5
T25258DI0238Lung cancer[ICD-11: 2C25]P08183ABCB1
T98691DI0263Middle East Respiratory Syndrome[ICD-11: 1D64]P07711CTSL
T98691DI0376Severe acute respiratory syndrome[ICD-11: 1D65]P07711CTSL
T41263DI0078Cholera[ICD-11: 1A00]Q7RTX1TAS1R1

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