5-hydroxy-7-{4-hydroxy-3-methoxy-2-[(naphthalen-1-yl)methyl]phenyl}-1-(4-hydroxy-3-{[(2-hydroxypropyl)amino]methoxy}phenyl)-2-(3-hydroxyphenyl)-6-[(1H-pyrrol-3-yl)methyl]heptan-3-one



Compound IDCDAMM00233
Common name5-hydroxy-7-{4-hydroxy-3-methoxy-2-[(naphthalen-1-yl)methyl]phenyl}-1-(4-hydroxy-3-{[(2-hydroxypropyl)amino]methoxy}phenyl)-2-(3-hydroxyphenyl)-6-[(1H-pyrrol-3-yl)methyl]heptan-3-one
IUPAC name5-hydroxy-1-[4-hydroxy-3-[(2-hydroxypropylamino)methoxy]phenyl]-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-(3-hydroxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one
Molecular formulaC46H50N2O8

Experimental data

Retention time56.6
Adduct[M+Na]+
Actual mz781.346
Theoretical mz781.346
Error0.51
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.9786

Identifiers and class information

Inchi keyMMFQXZFXYMRILX-UHFFFAOYSA-N
SmilesCC(CNCOC1=C(C=CC(=C1)CC(C2=CC(=CC=C2)O)C(=O)CC(C(CC3=CNC=C3)CC4=C(C(=C(C=C4)O)OC)CC5=CC=CC6=CC=CC=C65)O)O)O
SuperclassPhenylpropanoids and polyketides
ClassDiarylheptanoids

Pharmacokinetic properties

Number of descriptor values(#stars)12
Number of non-conjugated amine groups (#amine)1
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)24
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)758.91
Computed dipole moment(dipole)5.789
Total solvent accessible surface area (SASA)1115.96
Hydrophobic component of SASA (FOSA)309.334
Hydrophilic component of SASA (FISA)277.551
Pie component of the SASA (PISA)529.073
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)2260.9
Number of hydrogen bond donors (donorHB)6
Number of hydrogen bond acceptors (accptHB)10.15
Free energy of solvation of dipole (dip^2/V)0.0148245
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0222789
Globularity descriptor (glob)0.746515
Predicted polarizability in cubic angstroms (QPpolrz)73.969
Predicted hexadecane/gas partition coefficient (QPlogPC16)26.372
Predicted octanol/gas partition coefficient (QPlogPoct)40.063
Predicted water/gas partition coefficient (QPlogPw)21.383
Predicted octanol/water partition coefficient (QPlogPo/w)6.463
Predicted aqueous solubility (QPlogS)-6.741
Conformation-independent predicted aqueous solubility (CIQPlogS)-10.979
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-8.883
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)5.765
Predicted brain/blood partition coefficient (QPlogBB)-3.805
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)2.079
Predicted skin permeability, log Kp (QPlogKp)-4.529
PM3 calculated ionization potential (IP(ev))8.325
PM3 calculated electron affinity (EA(eV))0.394
Number of likely metabolic reactions (#metab)15
Prediction of binding to human serum albumin (QPlogKhsa)1.305
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)39.527
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)170.566
Number of nitrogen and oxygen atoms (#NandO)10
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

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names

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