Secondary metabolite: Kynapcin-12 Summary Molecular formula: C22H18O8
SMILES: CC(=O)Oc1c(c2ccc(cc2)O)c(O)c(c(c1O)c1ccc(cc1)O)OC(=O)C InChI: InChI=1S/C22H18O8/c1-11(23)29-21-17(13-3-7-15(25)8-4-13)20(28)22(30-12(2)24)18(19(21)27)14-5-9-16(26)10-6-14/h3-10,25-28H,1-2H3 InChIKey: WOUMFZZOFGTIFS-UHFFFAOYSA-N
Chemical classification Kingdom: Organic compounds
Super class: Benzenoids Class: Benzene and substituted derivatives
Sub class: Terphenyls
Synonymous chemical names: kynapcin-12
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 410.38 Log P RDKit 3.69 Topological polar surface area (Å2 ) RDKit 133.52 Number of hydrogen bond acceptors RDKit 8 Number of hydrogen bond donors RDKit 4 Number of carbon atoms RDKit 22 Number of heavy atoms RDKit 30 Number of heteroatoms RDKit 8 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 0 Stereochemical complexity RDKit 0 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 20 Number of sp3 hybridized carbon atoms RDKit 2 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.09 Shape complexity RDKit 0.09 Number of rotatable bonds SwissADME 6 Number of aliphatic carbocycles RDKit 0 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 0 Number of aromatic carbocycles RDKit 3 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 3 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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