Secondary metabolite: Meshimakobnol A Summary Molecular formula: C20H12O8
SMILES: Oc1ccc(cc1O)/C=C/c1oc(=O)c2c(c1)oc(=O)c1c2cc(O)c(c1)O InChI: InChI=1S/C20H12O8/c21-13-4-2-9(5-14(13)22)1-3-10-6-17-18(20(26)27-10)11-7-15(23)16(24)8-12(11)19(25)28-17/h1-8,21-24H/b3-1+ InChIKey: KKEIHFGUYDHUBS-HNQUOIGGSA-N
Chemical classification Kingdom: Organic compounds
Super class: Phenylpropanoids and polyketides Class: Isocoumarins and derivatives
Synonymous chemical names: meshimakobnol a, phelligridin d
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 380.31 Log P RDKit 2.89 Topological polar surface area (Å2 ) RDKit 141.34 Number of hydrogen bond acceptors RDKit 8 Number of hydrogen bond donors RDKit 4 Number of carbon atoms RDKit 20 Number of heavy atoms RDKit 28 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 0 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0 Shape complexity RDKit 0 Number of rotatable bonds SwissADME 2 Number of aliphatic carbocycles RDKit 0 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 0 Number of aromatic carbocycles RDKit 2 Number of aromatic heterocycles RDKit 2 Number of aromatic rings RDKit 4 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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