Secondary metabolite: Phelligrin A Summary Molecular formula: C22H18O6
SMILES: Oc1ccc(cc1)[C@H]1CC(=O)c2c(O1)cc(c(c2O)Cc1ccccc1O)O InChI: InChI=1S/C22H18O6/c23-14-7-5-12(6-8-14)19-11-18(26)21-20(28-19)10-17(25)15(22(21)27)9-13-3-1-2-4-16(13)24/h1-8,10,19,23-25,27H,9,11H2/t19-/m1/s1 InChIKey: OEPZGPZSYKMOSV-LJQANCHMSA-N
Chemical classification Kingdom: Organic compounds
Super class: Phenylpropanoids and polyketides Class: Diarylheptanoids
Sub class: Linear diarylheptanoids
Synonymous chemical names: phelligrin a
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 378.38 Log P RDKit 3.81 Topological polar surface area (Å2 ) RDKit 107.22 Number of hydrogen bond acceptors RDKit 6 Number of hydrogen bond donors RDKit 4 Number of carbon atoms RDKit 22 Number of heavy atoms RDKit 28 Number of heteroatoms RDKit 6 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 1 Stereochemical complexity RDKit 0.05 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 19 Number of sp3 hybridized carbon atoms RDKit 3 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.14 Shape complexity RDKit 0.14 Number of rotatable bonds SwissADME 3 Number of aliphatic carbocycles RDKit 0 Number of aliphatic heterocycles RDKit 1 Number of aliphatic rings RDKit 1 Number of aromatic carbocycles RDKit 3 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 3 Total number of rings RDKit 4 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 4
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