Secondary metabolite: Sakuranetin Summary Molecular formula: C16H14O5
SMILES: COc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccc(cc1)O InChI: InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1 InChIKey: DJOJDHGQRNZXQQ-AWEZNQCLSA-N
Chemical classification Kingdom: Organic compounds
Super class: Phenylpropanoids and polyketides Class: Flavonoids
Sub class: O-methylated flavonoids
Synonymous chemical names: sakuranetin
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 286.28 Log P RDKit 2.81 Topological polar surface area (Å2 ) RDKit 75.99 Number of hydrogen bond acceptors RDKit 5 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 16 Number of heavy atoms RDKit 21 Number of heteroatoms RDKit 5 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 1 Stereochemical complexity RDKit 0.06 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 13 Number of sp3 hybridized carbon atoms RDKit 3 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.19 Shape complexity RDKit 0.19 Number of rotatable bonds SwissADME 2 Number of aliphatic carbocycles RDKit 0 Number of aliphatic heterocycles RDKit 1 Number of aliphatic rings RDKit 1 Number of aromatic carbocycles RDKit 2 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 2 Total number of rings RDKit 3 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 3
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