Secondary metabolite: Ganodermacetal



Ganodermacetal
Summary
Molecular formula: C33H50O7
SMILES: O=C(CC(C(=O)O)C)C[C@H]([C@H]1C[C@H]2[C@@]3([C@]1(C)CC(=O)C1=C3[C@H](OC(O2)(C)C)CC2[C@]1(C)CC[C@@H](C2(C)C)O)C)C
InChI: InChI=1S/C33H50O7/c1-17(12-19(34)13-18(2)28(37)38)20-14-25-33(9)27-22(39-30(5,6)40-25)15-23-29(3,4)24(36)10-11-31(23,7)26(27)21(35)16-32(20,33)8/h17-18,20,22-25,36H,10-16H2,1-9H3,(H,37,38)/t17-,18?,20-,22-,23?,24+,25+,31+,32-,33+/m1/s1
InChIKey: NLLJZGSUSJANTN-LQDZHCMNSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules
Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names:
ganodermacetal
Chemical structure download



Ganodermacetal
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 558.76
Log P RDKit 5.72
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 33
Number of heavy atoms RDKit 40
Number of heteroatoms RDKit 7
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 10
Stereochemical complexity RDKit 0.3
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 5
Number of sp3 hybridized carbon atoms RDKit 28
Fraction of sp3 hybridized carbon atoms (Fsp3) RDKit 0.85
Shape complexity RDKit 0.85
Number of rotatable bonds SwissADME 6
Number of aliphatic carbocycles RDKit 4
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 5
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 5
Number of saturated carbocycles RDKit 2
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 3
Number of Smallest Set of Smallest Rings (SSSR) RDKit 5



Ganodermacetal
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
Egan filter RDKit Good
Pfizer’s 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Number of Leadlikeness violations SwissADME 2
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.43



Ganodermacetal
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.56
Solubility class [ESOL] SwissADME Moderately 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 -6.82
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
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