Secondary metabolite: Inonotusol E



Inonotusol E
Summary
Molecular formula: C30H48O5
SMILES: O[C@H]1[C@H](CC[C@H]1C(O)(C)C)[C@@H]1CC[C@@]2([C@]1(C)C[C@@H](O)C1=C2C(=O)CC2[C@]1(C)CC[C@H](C2(C)C)O)C
InChI: InChI=1S/C30H48O5/c1-26(2)21-14-19(31)24-23(28(21,5)12-11-22(26)33)20(32)15-30(7)17(10-13-29(24,30)6)16-8-9-18(25(16)34)27(3,4)35/h16-18,20-22,25,32-35H,8-15H2,1-7H3/t16-,17+,18-,20-,21?,22-,25+,28+,29+,30-/m1/s1
InChIKey: NCMHHGGEBVBXDI-HYSNDPNRSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules
Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names:
inonotusol e
Chemical structure download



Inonotusol E
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 488.71
Log P RDKit 4.4
Topological polar surface area (Å2) RDKit 97.99
Number of hydrogen bond acceptors RDKit 5
Number of hydrogen bond donors RDKit 4
Number of carbon atoms RDKit 30
Number of heavy atoms RDKit 35
Number of heteroatoms RDKit 5
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 10
Stereochemical complexity RDKit 0.33
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 3
Number of sp3 hybridized carbon atoms RDKit 27
Fraction of sp3 hybridized carbon atoms (Fsp3) RDKit 0.9
Shape complexity RDKit 0.9
Number of rotatable bonds SwissADME 2
Number of aliphatic carbocycles RDKit 5
Number of aliphatic heterocycles RDKit 0
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 3
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 3
Number of Smallest Set of Smallest Rings (SSSR) RDKit 5



Inonotusol E
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 3
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 2
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.46



Inonotusol E
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.25
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 No
P-glycoprotein substrate SwissADME Yes




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