Secondary metabolite: Inonotusol C



Inonotusol C
Summary
Molecular formula: C30H48O5
SMILES: OC[C@]1(C)[C@@H](O)C[C@@H]([C@]2([C@H]1CC=C1C2=CC[C@]2([C@@]1(C)CC[C@@H]2[C@H]1CC[C@@H]([C@H]1O)C(O)(C)C)C)C)O
InChI: InChI=1S/C30H48O5/c1-26(2,35)21-8-7-17(25(21)34)18-11-13-29(5)19-9-10-22-27(3,16-31)23(32)15-24(33)30(22,6)20(19)12-14-28(18,29)4/h9,12,17-18,21-25,31-35H,7-8,10-11,13-16H2,1-6H3/t17-,18-,21+,22+,23+,24+,25+,27+,28-,29+,30-/m1/s1
InChIKey: BUJWEABYUGXDHV-ZLINROKRSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules
Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names:
inonotusol c
Chemical structure download



Inonotusol C
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 488.71
Log P RDKit 3.97
Topological polar surface area (Å2) RDKit 101.15
Number of hydrogen bond acceptors RDKit 5
Number of hydrogen bond donors RDKit 5
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 11
Stereochemical complexity RDKit 0.37
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 26
Fraction of sp3 hybridized carbon atoms (Fsp3) RDKit 0.87
Shape complexity RDKit 0.87
Number of rotatable bonds SwissADME 3
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 C
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
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 0.41



Inonotusol C
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.05
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