Secondary metabolite: Hirsutenol A Summary Molecular formula: C15H20O3
SMILES: O=C1C[C@H]2[C@]([C@H]1C)(C)C1=C(C2)C(=O)C([C@@H]1O)(C)C InChI: InChI=1S/C15H20O3/c1-7-10(16)6-8-5-9-11(15(7,8)4)13(18)14(2,3)12(9)17/h7-8,13,18H,5-6H2,1-4H3/t7-,8-,13+,15+/m0/s1 InChIKey: JDNHHSVZZOCUOM-WCBQKTFOSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Sesquiterpenoids
Synonymous chemical names: hirsutenol a
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 248.32 Log P RDKit 1.89 Topological polar surface area (Å2 ) RDKit 54.37 Number of hydrogen bond acceptors RDKit 3 Number of hydrogen bond donors RDKit 1 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 4 Stereochemical complexity RDKit 0.27 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 4 Number of sp3 hybridized carbon atoms RDKit 11 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.73 Shape complexity RDKit 0.73 Number of rotatable bonds SwissADME 0 Number of aliphatic carbocycles RDKit 3 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 3 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 3 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 3
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