Secondary metabolite: Inonoblin C



Inonoblin C
Summary
Molecular formula: C25H18O9
SMILES: Cc1cc(=O)cc(o1)c1cc(O)c(cc1c1c(O)cc(oc1=O)/C=C/c1ccc(c(c1)O)O)O
InChI: InChI=1S/C25H18O9/c1-12-6-14(26)8-23(33-12)16-10-20(29)21(30)11-17(16)24-22(31)9-15(34-25(24)32)4-2-13-3-5-18(27)19(28)7-13/h2-11,27-31H,1H3/b4-2+
InChIKey: WJHRLIAIIVRKTD-DUXPYHPUSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Benzenoids
Class: Phenols
Sub class: Benzenediols
Synonymous chemical names:
inonoblin c
Chemical structure download



Inonoblin C
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 462.41
Log P RDKit 3.93
Topological polar surface area (Å2) RDKit 161.57
Number of hydrogen bond acceptors RDKit 9
Number of hydrogen bond donors RDKit 5
Number of carbon atoms RDKit 25
Number of heavy atoms RDKit 34
Number of heteroatoms RDKit 9
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 24
Number of sp3 hybridized carbon atoms RDKit 1
Fraction of sp3 hybridized carbon atoms (Fsp3) RDKit 0.04
Shape complexity RDKit 0.04
Number of rotatable bonds SwissADME 4
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 2
Number of aromatic heterocycles RDKit 2
Number of aromatic rings RDKit 4
Total number of rings RDKit 4
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 4



Inonoblin 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 0
Ghose filter RDKit Passed
Veber filter RDKit Bad
Pfizer’s 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Number of Leadlikeness violations SwissADME 1
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.28



Inonoblin C
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -7.1
Number of PAINS structural alerts SwissADME 1
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No




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