Secondary metabolite: Antcamphin M



Antcamphin M
Summary
Molecular formula: C29H42O4
SMILES: CC(C(/C=C/C(C1CCC2(C1(C)CC(=O)C1C2CC(=O)C2=CC(=O)C(CC12C)C)O)C)C)C
InChI: InChI=1S/C29H42O4/c1-16(2)17(3)8-9-18(4)20-10-11-29(33)22-13-24(31)21-12-23(30)19(5)14-27(21,6)26(22)25(32)15-28(20,29)7/h8-9,12,16-20,22,26,33H,10-11,13-15H2,1-7H3/b9-8+
InChIKey: DIZUSVDCZHOQBE-CMDGGOBGSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules
Class: Steroids and steroid derivatives
Sub class: Ergostane steroids
Synonymous chemical names:
antcamphin m
Chemical structure download



Antcamphin M
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 454.65
Log P RDKit 5.34
Topological polar surface area (Å2) RDKit 71.44
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 29
Number of heavy atoms RDKit 33
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 9
Stereochemical complexity RDKit 0.31
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 7
Number of sp3 hybridized carbon atoms RDKit 22
Fraction of sp3 hybridized carbon atoms (Fsp3) RDKit 0.76
Shape complexity RDKit 0.76
Number of rotatable bonds SwissADME 4
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 3
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 3
Number of Smallest Set of Smallest Rings (SSSR) RDKit 4



Antcamphin M
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 1
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 0.58



Antcamphin M
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 -5.83
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 Yes
P-glycoprotein substrate SwissADME Yes




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