RA XIV



Compound IDCDAMM02058
Common nameRA XIV
IUPAC name13-[(4-methoxyphenyl)methyl]-4,12,16,18,32-pentamethyl-27-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-25-oxa-3,6,12,15,18,32-hexazapentacyclo[17.12.2.221,24.126,30.06,10]hexatriaconta-21,23,26,28,30(34),35-hexaene-2,5,7,11,14,17,33-heptone
Molecular formulaC48H58N6O15

Experimental data

Retention time15.17
Adduct[M+H]+
Actual mz959.399
Theoretical mz959.403
Error4.46
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.3156

Identifiers and class information

Inchi keyVBFILFUZIRPOGD-UHFFFAOYNA-N
SmilesO=C1NC(C(=O)N2C(=O)CCC2C(=O)N(C)C(C(=O)NC(C(=O)N(C)C3C(=O)N(C)C1CC4=CC=C(OC5OC(CO)C(O)C(O)C5O)C(OC6=CC=C(C=C6)C3)=C4)C)CC7=CC=C(OC)C=C7)C
SuperclassOrganic acids and derivatives
ClassCarboxylic acids and derivatives

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)5
Number of rotatable bonds (#rotor)19
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)959.017
Computed dipole moment(dipole)7.056
Total solvent accessible surface area (SASA)1059.29
Hydrophobic component of SASA (FOSA)529.889
Hydrophilic component of SASA (FISA)275.625
Pie component of the SASA (PISA)253.775
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)2437.28
Number of hydrogen bond donors (donorHB)4.5
Number of hydrogen bond acceptors (accptHB)26
Free energy of solvation of dipole (dip^2/V)0.0204246
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0520673
Globularity descriptor (glob)0.82684
Predicted polarizability in cubic angstroms (QPpolrz)81.61
Predicted hexadecane/gas partition coefficient (QPlogPC16)24.25
Predicted octanol/gas partition coefficient (QPlogPoct)49.563
Predicted water/gas partition coefficient (QPlogPw)39.496
Predicted octanol/water partition coefficient (QPlogPo/w)-1.244
Predicted aqueous solubility (QPlogS)-0.469
Conformation-independent predicted aqueous solubility (CIQPlogS)-5.62
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)1.328
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)5.996
Predicted brain/blood partition coefficient (QPlogBB)-3.269
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)8.824
Predicted skin permeability, log Kp (QPlogKp)-3.881
PM3 calculated ionization potential (IP(ev))9.101
PM3 calculated electron affinity (EA(eV))0.387
Number of likely metabolic reactions (#metab)15
Prediction of binding to human serum albumin (QPlogKhsa)-2.25
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)75.911
Van der Waals surface area (PSA)290.164
Number of nitrogen and oxygen atoms (#NandO)21
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
P60568IL2Interleukin-2T61698SEA
Q9NZ08ERAP1Endoplasmic reticulum aminopeptidase 1T72849SEA
P54750PDE1APhosphodiesterase 1AT81637SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T61698DI0275Multiple sclerosis[ICD-11: 8A40]P60568IL2
T61698DI0361Renal cell carcinoma[ICD-11: 2C90]P60568IL2

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