8-(4-Hydroxybenzyl)-4\',5-Dimethoxy-2,2\',7,7\'-tetrahydroxy-9,9\',10,10\'-tetrahydro-[1,3-biphenanthrene]



Compound IDCDAMM02655
Common name8-(4-Hydroxybenzyl)-4\',5-Dimethoxy-2,2\',7,7\'-tetrahydroxy-9,9\',10,10\'-tetrahydro-[1,3-biphenanthrene]
IUPAC name6-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-1-[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol
Molecular formulaC37H32O7

Experimental data

Retention time14.88
Adduct[2M+NH4]+
Actual mz1194.46
Theoretical mz1194.46
Error4.88
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.0737

Identifiers and class information

Inchi keyCEJUIYUILHHHHJ-UHFFFAOYSA-N
SmilesOC1=CC=C(C=C1)CC=2C(O)=CC(OC)=C3C4=CC(=C(O)C=C4CCC32)C=5C(O)=CC(OC)=C6C7=CC=C(O)C=C7CCC56
SuperclassBenzenoids
ClassPhenanthrenes and derivatives

Pharmacokinetic properties

Number of descriptor values(#stars)3
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)588.656
Computed dipole moment(dipole)3.591
Total solvent accessible surface area (SASA)906.834
Hydrophobic component of SASA (FOSA)320.291
Hydrophilic component of SASA (FISA)227.471
Pie component of the SASA (PISA)359.072
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1717.32
Number of hydrogen bond donors (donorHB)5
Number of hydrogen bond acceptors (accptHB)5.25
Free energy of solvation of dipole (dip^2/V)0.0075092
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0129454
Globularity descriptor (glob)0.764783
Predicted polarizability in cubic angstroms (QPpolrz)59.581
Predicted hexadecane/gas partition coefficient (QPlogPC16)19.648
Predicted octanol/gas partition coefficient (QPlogPoct)30.636
Predicted water/gas partition coefficient (QPlogPw)16.18
Predicted octanol/water partition coefficient (QPlogPo/w)5.863
Predicted aqueous solubility (QPlogS)-8.311
Conformation-independent predicted aqueous solubility (CIQPlogS)-10.376
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-7.05
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)68.991
Predicted brain/blood partition coefficient (QPlogBB)-2.632
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)27.493
Predicted skin permeability, log Kp (QPlogKp)-3.487
PM3 calculated ionization potential (IP(ev))8.211
PM3 calculated electron affinity (EA(eV))0.187
Number of likely metabolic reactions (#metab)12
Prediction of binding to human serum albumin (QPlogKhsa)1.412
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)68.269
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)118.287
Number of nitrogen and oxygen atoms (#NandO)7
Number of violations of Lipinski’s rule of five (RuleOfFive)2
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

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names

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