Secondary metabolite: Cyahookerin D Summary Molecular formula: C20H28O4
SMILES: CC(C1=C2[C@H]3C[C@H]4O[C@]([C@]3(C)CC[C@]2(CC1)C)(O)C=C4C(=O)O)C InChI: InChI=1S/C20H28O4/c1-11(2)12-5-6-18(3)7-8-19(4)14(16(12)18)9-15-13(17(21)22)10-20(19,23)24-15/h10-11,14-15,23H,5-9H2,1-4H3,(H,21,22)/t14-,15-,18-,19-,20-/m1/s1 InChIKey: CLMHTTFHYDETIT-UYUBTLJZSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Diterpenoids
Synonymous chemical names: cyahookerin d
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 332.44 Log P RDKit 3.66 Topological polar surface area (Å2 ) RDKit 66.76 Number of hydrogen bond acceptors RDKit 3 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 20 Number of heavy atoms RDKit 24 Number of heteroatoms RDKit 4 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 5 Stereochemical complexity RDKit 0.25 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 5 Number of sp3 hybridized carbon atoms RDKit 15 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.75 Shape complexity RDKit 0.75 Number of rotatable bonds SwissADME 2 Number of aliphatic carbocycles RDKit 2 Number of aliphatic heterocycles RDKit 2 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 1 Number of saturated heterocycles RDKit 1 Number of saturated rings RDKit 2 Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
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