Secondary metabolite: Flamvelutpenoid E Summary Molecular formula: C15H20O3
SMILES: O[C@@H]1CC([C@@](C1)(C)c1ccc(cc1)C(=O)O)(C)C InChI: InChI=1S/C15H20O3/c1-14(2)8-12(16)9-15(14,3)11-6-4-10(5-7-11)13(17)18/h4-7,12,16H,8-9H2,1-3H3,(H,17,18)/t12-,15-/m1/s1 InChIKey: JGTUMRIHXGOGSV-IUODEOHRSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Sesquiterpenoids
Synonymous chemical names: flamvelutpenoid e
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 248.32 Log P RDKit 2.82 Topological polar surface area (Å2 ) RDKit 57.53 Number of hydrogen bond acceptors RDKit 2 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 15 Number of heavy atoms RDKit 18 Number of heteroatoms RDKit 3 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 2 Stereochemical complexity RDKit 0.13 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 7 Number of sp3 hybridized carbon atoms RDKit 8 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.53 Shape complexity RDKit 0.53 Number of rotatable bonds SwissADME 2 Number of aliphatic carbocycles RDKit 1 Number of aliphatic heterocycles RDKit 0 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 1 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 1 Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
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