Castacrenin G



Compound IDCDAMM02665
Common nameCastacrenin G
IUPAC name7,8,9,12,13,14,25,26,27,30,31,32,35,40,46,47-hexadecahydroxy-3,18,21,38,49,55,58,62-octaoxatetradecacyclo[27.25.3.334,54.241,44.02,20.05,10.011,16.023,28.033,57.037,53.039,52.042,51.043,48.037,60]dohexaconta-5,7,9,11,13,15,23,25,27,29(57),30,32,34,39(52),40,42(51),43(48),44,46-nonadecaene-4,17,22,36,50,56,59,61-octone
Molecular formulaC54H28O32

Experimental data

Retention time23.08
Adduct[M+2H]2+
Actual mz595.031
Theoretical mz595.037
Error10.88
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.7586

Identifiers and class information

Inchi keyIVKFUZPXWZMSIV-UHFFFAOYNA-N
SmilesO=C1OC=2C(O)=C3OC45C(=O)C(O)=C6C=7C(O)=C(O)C(O)=C8C7C(=O)OC(C9OC(=O)C%10=CC(O)=C(O)C(O)=C%10C%11=C(O)C(O)=C(O)C=C%11C(=O)OCC9OC(=O)C%12=CC(O)=C(O)C(O)=C%128)C(OC(=O)C64)C5C3=C%13C(=O)OC=%14C(O)=C(O)C=C1C%14C2%13
SuperclassPhenylpropanoids and polyketides
ClassTannins

Pharmacokinetic properties

Number of descriptor values(#stars)15
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)16
Number of reactive functional groups (#rtvFG)7
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)1188.8
Computed dipole moment(dipole)8.427
Total solvent accessible surface area (SASA)1144.38
Hydrophobic component of SASA (FOSA)84.711
Hydrophilic component of SASA (FISA)895.586
Pie component of the SASA (PISA)164.084
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)2517.53
Number of hydrogen bond donors (donorHB)16
Number of hydrogen bond acceptors (accptHB)30.75
Free energy of solvation of dipole (dip^2/V)0.02821
Index of cohesive interaction in solids (ACxDN^.5/SA)0.107482
Globularity descriptor (glob)0.782066
Predicted polarizability in cubic angstroms (QPpolrz)85.891
Predicted hexadecane/gas partition coefficient (QPlogPC16)31.863
Predicted octanol/gas partition coefficient (QPlogPoct)73.238
Predicted water/gas partition coefficient (QPlogPw)59.874
Predicted octanol/water partition coefficient (QPlogPo/w)-5.293
Predicted aqueous solubility (QPlogS)-3.516
Conformation-independent predicted aqueous solubility (CIQPlogS)-11.776
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.841
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)0
Predicted brain/blood partition coefficient (QPlogBB)-10.163
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)0
Predicted skin permeability, log Kp (QPlogKp)-15.911
PM3 calculated ionization potential (IP(ev))9.035
PM3 calculated electron affinity (EA(eV))1.417
Number of likely metabolic reactions (#metab)18
Prediction of binding to human serum albumin (QPlogKhsa)-1.273
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)0
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)585.916
Number of nitrogen and oxygen atoms (#NandO)32
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
O35273SMAD3Mothers against decapentaplegic homolog 3T35445SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T35445DI0226Kidney fibrosis[ICD-11: GC01]O35273SMAD3

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