Secondary metabolite: (-)-Applanatumol V Summary Molecular formula: C16H16O6
SMILES: O=CC(=C)[C@@H]1CC[C@@H]([C@H]1C(=O)c1cc(O)ccc1O)C(=O)O InChI: InChI=1S/C16H16O6/c1-8(7-17)10-3-4-11(16(21)22)14(10)15(20)12-6-9(18)2-5-13(12)19/h2,5-7,10-11,14,18-19H,1,3-4H2,(H,21,22)/t10-,11-,14-/m0/s1 InChIKey: PLGMDEYIMRPUAI-MJVIPROJSA-N
Chemical classification Kingdom: Organic compounds
Super class: Organic oxygen compounds Class: Organooxygen compounds
Sub class: Carbonyl compounds
Synonymous chemical names: (-)-applanatumol v
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 304.3 Log P RDKit 1.76 Topological polar surface area (Å2 ) RDKit 111.9 Number of hydrogen bond acceptors RDKit 5 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 16 Number of heavy atoms RDKit 22 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 0.19 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 11 Number of sp3 hybridized carbon atoms RDKit 5 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.31 Shape complexity RDKit 0.31 Number of rotatable bonds SwissADME 5 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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