Ganoderic acid alpha



Compound IDCDAMM01763
Common nameGanoderic acid alpha
IUPAC name6-(12-acetyloxy-3,15-dihydroxy-4,4,10,13,14-pentamethyl-7,11-dioxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid
Molecular formulaC32H46O9

Experimental data

Retention time4.07
Adduct[M+K]+
Actual mz613.281
Theoretical mz613.277
Error5.45
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.1405

Identifiers and class information

Inchi keyQVALJVWVGGEFKU-UHFFFAOYNA-N
SmilesO=C(OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C4(C)C(O)CC(C(C)CC(=O)CC(C(=O)O)C)C14C)C
SuperclassLipids and lipid-like molecules
ClassPrenol lipids

Pharmacokinetic properties

Number of descriptor values(#stars)1
Number of non-conjugated amine groups (#amine)0
Number of amidine and guanidine groups (#amidine)0
Number of carboxylic acid groups (#acid)1
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)9
Number of reactive functional groups (#rtvFG)2
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)574.71
Computed dipole moment(dipole)8.676
Total solvent accessible surface area (SASA)835.02
Hydrophobic component of SASA (FOSA)587.152
Hydrophilic component of SASA (FISA)247.868
Pie component of the SASA (PISA)0
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1687.84
Number of hydrogen bond donors (donorHB)3
Number of hydrogen bond acceptors (accptHB)13.4
Free energy of solvation of dipole (dip^2/V)0.044601
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0277951
Globularity descriptor (glob)0.821024
Predicted polarizability in cubic angstroms (QPpolrz)55.615
Predicted hexadecane/gas partition coefficient (QPlogPC16)16.111
Predicted octanol/gas partition coefficient (QPlogPoct)31.092
Predicted water/gas partition coefficient (QPlogPw)19.022
Predicted octanol/water partition coefficient (QPlogPo/w)2.914
Predicted aqueous solubility (QPlogS)-5.133
Conformation-independent predicted aqueous solubility (CIQPlogS)-5.612
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-2.621
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)11.193
Predicted brain/blood partition coefficient (QPlogBB)-2.43
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)4.897
Predicted skin permeability, log Kp (QPlogKp)-5.224
PM3 calculated ionization potential (IP(ev))10.564
PM3 calculated electron affinity (EA(eV))1.311
Number of likely metabolic reactions (#metab)7
Prediction of binding to human serum albumin (QPlogKhsa)0.041
Predicted qualitative human oral absorption (HumanOralAbsorption)2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)49.825
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)183.917
Number of nitrogen and oxygen atoms (#NandO)9
Number of violations of Lipinski’s rule of five (RuleOfFive)1
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
P35228NOS2Nitric oxide synthase, inducibleT02703SwissTargetPrediction
P01375TNFTNF-alphaT20178SwissTargetPrediction and SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T02703DI0083Chronic kidney disease[ICD-11: GB61]P35228NOS2
T02703DI0320Osteoarthritis[ICD-11: FA00-FA05]P35228NOS2
T02703DI0375Sepsis[ICD-11: 1G40-1G41]P35228NOS2
T02703DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P35228NOS2
T20178DI0035Arterial occlusive disease[ICD-11: BD40]P01375TNF
T20178DI0274Multiple myeloma[ICD-11: 2A83]P01375TNF
T20178DI0351Psoriasis[ICD-11: EA90]P01375TNF
T20178DI0366Rheumatoid arthritis[ICD-11: FA20]P01375TNF

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