Secondary metabolite: 4-Acetylantrocamol LT3



4-Acetylantrocamol LT3
Summary
Molecular formula: C25H38O6
SMILES: COC1=C(O)[C@@H]([C@@H]([C@H](C1=O)C)C/C=C(/CC/C=C(/C/C=C/C(O)(C)C)C)C)OC(=O)C
InChI: InChI=1S/C25H38O6/c1-16(12-9-15-25(5,6)29)10-8-11-17(2)13-14-20-18(3)21(27)24(30-7)22(28)23(20)31-19(4)26/h9-10,13,15,18,20,23,28-29H,8,11-12,14H2,1-7H3/b15-9+,16-10+,17-13+/t18-,20-,23-/m1/s1
InChIKey: LXMCFOXDCDCSFM-XQTIVRLASA-N
Chemical classification
Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules
Class: Prenol lipids
Sub class: Diterpenoids
Synonymous chemical names:
4-acetylantrocamol lt3
Chemical structure download



4-Acetylantrocamol LT3
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 434.57
Log P RDKit 4.95
Topological polar surface area (Å2) RDKit 93.06
Number of hydrogen bond acceptors RDKit 6
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 25
Number of heavy atoms RDKit 31
Number of heteroatoms RDKit 6
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 3
Stereochemical complexity RDKit 0.12
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 10
Number of sp3 hybridized carbon atoms RDKit 15
Fraction of sp3 hybridized carbon atoms (Fsp3) RDKit 0.6
Shape complexity RDKit 0.6
Number of rotatable bonds SwissADME 11
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 1
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 1



4-Acetylantrocamol LT3
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 3
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.37



4-Acetylantrocamol LT3
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.56
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 -5.78
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME Yes




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