Secondary metabolite: Hericenone J Summary Molecular formula: C19H24O4
SMILES: COc1cc2COC(=O)c2c(c1C/C=C(/CCC=C(C)C)C)O InChI: InChI=1S/C19H24O4/c1-12(2)6-5-7-13(3)8-9-15-16(22-4)10-14-11-23-19(21)17(14)18(15)20/h6,8,10,20H,5,7,9,11H2,1-4H3/b13-8+ InChIKey: KGKTWEDCFZHCFJ-MDWZMJQESA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Terpene lactones
Synonymous chemical names: hericenone j
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 316.4 Log P RDKit 4.31 Topological polar surface area (Å2 ) RDKit 55.76 Number of hydrogen bond acceptors RDKit 4 Number of hydrogen bond donors RDKit 1 Number of carbon atoms RDKit 19 Number of heavy atoms RDKit 23 Number of heteroatoms RDKit 4 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 11 Number of sp3 hybridized carbon atoms RDKit 8 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.42 Shape complexity RDKit 0.42 Number of rotatable bonds SwissADME 6 Number of aliphatic carbocycles RDKit 0 Number of aliphatic heterocycles RDKit 1 Number of aliphatic rings RDKit 1 Number of aromatic carbocycles RDKit 1 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 1 Total number of rings RDKit 2 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 2
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