2\'\'\'\',2\'\'\'\'\',2\'\'\'\'\'\'-Trihydroxy-5\'\'\',3\'\'\'\',5\'\'\'\'\'-tribenzylisodiuvaretin



Compound IDCDAMM01482
Common name2\'\'\'\',2\'\'\'\'\',2\'\'\'\'\'\'-Trihydroxy-5\'\'\',3\'\'\'\',5\'\'\'\'\'-tribenzylisodiuvaretin
IUPAC name1-[2,4-dihydroxy-3-[[2-hydroxy-5-[[2-hydroxy-3-[[2-hydroxy-5-[(2-hydroxyphenyl)methyl]phenyl]methyl]phenyl]methyl]phenyl]methyl]-5-[(2-hydroxyphenyl)methyl]-6-methoxyphenyl]-3-phenylpropan-1-one
Molecular formulaC51H46O9

Experimental data

Retention time5.01
Adduct[M+H]+
Actual mz803.318
Theoretical mz803.321
Error3.95
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.3534

Identifiers and class information

Inchi keyIBHMSNPAJLLIPD-UHFFFAOYSA-N
SmilesO=C(C=1C(O)=C(C(O)=C(C1OC)CC=2C=CC=CC2O)CC3=CC(=CC=C3O)CC4=CC=CC(=C4O)CC5=CC(=CC=C5O)CC=6C=CC=CC6O)CCC=7C=CC=CC7
SuperclassPhenylpropanoids and polyketides
ClassDiarylheptanoids

Pharmacokinetic properties

Number of descriptor values(#stars)12
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)22
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)802.919
Computed dipole moment(dipole)3.24
Total solvent accessible surface area (SASA)1053.88
Hydrophobic component of SASA (FOSA)256.757
Hydrophilic component of SASA (FISA)140.43
Pie component of the SASA (PISA)656.697
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)2246.68
Number of hydrogen bond donors (donorHB)6
Number of hydrogen bond acceptors (accptHB)7
Free energy of solvation of dipole (dip^2/V)0.0046729
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0162697
Globularity descriptor (glob)0.787166
Predicted polarizability in cubic angstroms (QPpolrz)75.903
Predicted hexadecane/gas partition coefficient (QPlogPC16)25.544
Predicted octanol/gas partition coefficient (QPlogPoct)38.771
Predicted water/gas partition coefficient (QPlogPw)18.507
Predicted octanol/water partition coefficient (QPlogPo/w)9.263
Predicted aqueous solubility (QPlogS)-8.158
Conformation-independent predicted aqueous solubility (CIQPlogS)-14.682
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-8.108
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)461.528
Predicted brain/blood partition coefficient (QPlogBB)-2.273
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)214.481
Predicted skin permeability, log Kp (QPlogKp)0.318
PM3 calculated ionization potential (IP(ev))8.783
PM3 calculated electron affinity (EA(eV))-0.016
Number of likely metabolic reactions (#metab)15
Prediction of binding to human serum albumin (QPlogKhsa)1.93
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)89.99
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)144.094
Number of nitrogen and oxygen atoms (#NandO)9
Number of violations of Lipinski’s rule of five (RuleOfFive)3
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
P23141CES1Acyl coenzyme A:cholesterol acyltransferaseT76369SEA
O00519FAAHAnandamide amidohydrolaseT11754SEA
Q01650SLC7A5L-type amino acid transporter 1 (by homology)T48330SEA
O14842FFAR1Free fatty acid receptor 1T25608SEA
P07195LDHBL-lactate dehydrogenase B chainT88057SEA
P47712PLA2G4ACytosolic phospholipase A2T14834SEA
Q92633LPAR1Lysophosphatidic acid receptor Edg-2T92640SEA
P24593IGFBP5Insulin-like growth factor binding protein 5T17008SEA
Q14721KCNB1Potassium voltage-gated channel subfamily B member 1T44516SEA
Q9P0U3SENP1Sentrin-specific protease 1T96435SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T76369DI0335Peroxisomal disease[ICD-11: 5C57]P23141CES1
T76369DI0398Synthesis disorder[ICD-11: 5C52-5C59]P23141CES1
T11754DI0101Corneal disease[ICD-11: 9A76-9A78]O00519FAAH
T25608DI0417Type 2 diabetes mellitus[ICD-11: 5A11]O14842FFAR1
T14834DI0039Atopic eczema[ICD-11: EA80]P47712PLA2G4A
T92640DI0146Fibrosis[ICD-11: GA14-GC01]Q92633LPAR1
T92640DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]Q92633LPAR1
T92640DI0351Psoriasis[ICD-11: EA90]Q92633LPAR1
T92640DI0399Systemic sclerosis[ICD-11: 4A42]Q92633LPAR1

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