Secondary metabolite: Laccaridione B Summary Molecular formula: C23H26O6
SMILES: CCOC1OC(=Cc2c1c(O)c1c(c2)C=C(C(=O)C1=O)OC)/C(=C/C(CC)C)/C InChI: InChI=1S/C23H26O6/c1-6-12(3)8-13(4)16-10-15-9-14-11-17(27-5)20(24)22(26)18(14)21(25)19(15)23(29-16)28-7-2/h8-12,23,25H,6-7H2,1-5H3/b13-8+ InChIKey: UMMLLCGZZRNVRG-MDWZMJQESA-N
Chemical classification Kingdom: Organic compounds
Super class: Organoheterocyclic compounds Class: Naphthopyrans
Sub class: Naphthopyranones
Synonymous chemical names: laccaridione b
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 398.45 Log P RDKit 4.54 Topological polar surface area (Å2 ) RDKit 82.06 Number of hydrogen bond acceptors RDKit 6 Number of hydrogen bond donors RDKit 1 Number of carbon atoms RDKit 23 Number of heavy atoms RDKit 29 Number of heteroatoms RDKit 6 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 2 Stereochemical complexity RDKit 0.09 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 14 Number of sp3 hybridized carbon atoms RDKit 9 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.39 Shape complexity RDKit 0.39 Number of rotatable bonds SwissADME 6 Number of aliphatic carbocycles RDKit 1 Number of aliphatic heterocycles RDKit 1 Number of aliphatic rings RDKit 2 Number of aromatic carbocycles RDKit 1 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 1 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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