Secondary metabolite: Phelligridin I Summary Molecular formula: C33H20O13
SMILES: Oc1cc(c(cc1O)/C=C/c1oc(=O)c2c(c1)oc(=O)c1c2cc(O)c(c1)O)c1c(O)cc(oc1=O)/C=C/c1ccc(c(c1)O)O InChI: InChI=1S/C33H20O13/c34-21-6-2-14(7-22(21)35)1-4-16-9-27(40)29(32(42)44-16)18-11-24(37)23(36)8-15(18)3-5-17-10-28-30(33(43)45-17)19-12-25(38)26(39)13-20(19)31(41)46-28/h1-13,34-40H/b4-1+,5-3+ InChIKey: ZNLSHKJBXWCRKW-CLLRDSTBSA-N
Chemical classification Kingdom: Organic compounds
Super class: Phenylpropanoids and polyketides Class: Isocoumarins and derivatives
Synonymous chemical names: inonoblin a, phelligridin i
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 624.51 Log P RDKit 4.8 Topological polar surface area (Å2 ) RDKit 232.24 Number of hydrogen bond acceptors RDKit 13 Number of hydrogen bond donors RDKit 7 Number of carbon atoms RDKit 33 Number of heavy atoms RDKit 46 Number of heteroatoms RDKit 13 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 33 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 5 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 3 Number of aromatic rings RDKit 6 Total number of rings RDKit 6 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 6
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