Pusilatin E



Compound IDCDAMM02170
Common namePusilatin E
IUPAC name17-(16,24-dihydroxy-5-methoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,22,25-dodecaen-17-yl)-5-methoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,22,25-dodecaene-16,24-diol
Molecular formulaC58H50O8

Experimental data

Retention time5.3
Adduct[M+H]+
Actual mz875.358
Theoretical mz875.358
Error0.54
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.1257

Identifiers and class information

Inchi keyVPTMTVAGSCSUCT-UHFFFAOYSA-N
SmilesOC1=CC2=CC=C1C3=CC=C(OC)C=C3CCC4=CC=C(OC=5C=C(C=C(C5O)C=6C=C7C=C(OC8=CC=C(C=C8)CCC9=CC(OC)=CC=C9C%10=CC=C(C=C%10O)CC7)C6O)CC2)C=C4
SuperclassLignans, neolignans and related compounds
Class

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)25
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)875.028
Computed dipole moment(dipole)4.589
Total solvent accessible surface area (SASA)1129.48
Hydrophobic component of SASA (FOSA)453.887
Hydrophilic component of SASA (FISA)133.282
Pie component of the SASA (PISA)542.316
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)2388.11
Number of hydrogen bond donors (donorHB)4
Number of hydrogen bond acceptors (accptHB)5.5
Free energy of solvation of dipole (dip^2/V)0.0088174
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0097389
Globularity descriptor (glob)0.764987
Predicted polarizability in cubic angstroms (QPpolrz)78.545
Predicted hexadecane/gas partition coefficient (QPlogPC16)25.709
Predicted octanol/gas partition coefficient (QPlogPoct)35.643
Predicted water/gas partition coefficient (QPlogPw)12.794
Predicted octanol/water partition coefficient (QPlogPo/w)11.142
Predicted aqueous solubility (QPlogS)-10.038
Conformation-independent predicted aqueous solubility (CIQPlogS)-17.466
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-7.921
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)539.494
Predicted brain/blood partition coefficient (QPlogBB)-2.462
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)253.898
Predicted skin permeability, log Kp (QPlogKp)0.335
PM3 calculated ionization potential (IP(ev))8.62
PM3 calculated electron affinity (EA(eV))0.053
Number of likely metabolic reactions (#metab)14
Prediction of binding to human serum albumin (QPlogKhsa)2.701
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)110.379
Number of nitrogen and oxygen atoms (#NandO)8
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
Q13133NR1H3LXR-alphaT52297SEA
Q07973CYP24A1Cytochrome P450 24A1T92458SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T52297DI0117Depression[ICD-11: 6A70-6A7Z]Q13133NR1H3
T92458DI0351Psoriasis[ICD-11: EA90]Q07973CYP24A1

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