Secondary metabolite: Ganoderic acid MA



Ganoderic acid MA
Summary
Molecular formula: C34H52O7
SMILES: CC(=O)OC1CC2C(C)(C)C(CCC2(C2=C1C1(C)C(O)CC(C1(CC2)C)C(CC/C=C(C(=O)O)/C)C)C)OC(=O)C
InChI: InChI=1S/C34H52O7/c1-19(11-10-12-20(2)30(38)39)24-17-27(37)34(9)29-23(13-16-33(24,34)8)32(7)15-14-28(41-22(4)36)31(5,6)26(32)18-25(29)40-21(3)35/h12,19,24-28,37H,10-11,13-18H2,1-9H3,(H,38,39)/b20-12-
InChIKey: JBMVFHJFFZPAJI-NDENLUEZSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules
Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names:
ganoderic acid ma
Chemical structure download



Ganoderic acid MA
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 572.78
Log P RDKit 6.63
Topological polar surface area (Å2) RDKit 110.13
Number of hydrogen bond acceptors RDKit 6
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 34
Number of heavy atoms RDKit 41
Number of heteroatoms RDKit 7
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 9
Stereochemical complexity RDKit 0.26
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 7
Number of sp3 hybridized carbon atoms RDKit 27
Fraction of sp3 hybridized carbon atoms (Fsp3) RDKit 0.79
Shape complexity RDKit 0.79
Number of rotatable bonds SwissADME 9
Number of aliphatic carbocycles RDKit 4
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 4
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 4
Number of saturated carbocycles RDKit 2
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 2
Number of Smallest Set of Smallest Rings (SSSR) RDKit 4



Ganoderic acid MA
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 2
Lipinski’s rule of 5 filter RDKit Failed
Number of Ghose filter violations RDKit 4
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer’s 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Number of Leadlikeness violations SwissADME 3
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.2



Ganoderic acid MA
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.56
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -5.45
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 3
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME Yes




Designed by R.P. Vivek-Ananth, M Karthikeyan and Ajaya Kumar Sahoo