Secondary metabolite: Melleolide L Summary Molecular formula: C23H27ClO7
SMILES: O=CC1=C[C@@H]2CC([C@@H]([C@@H]2[C@@]2([C@@]1(O)[C@H](OC(=O)c1c(O)cc(c(c1C)Cl)O)C2)C)O)(C)C InChI: InChI=1S/C23H27ClO7/c1-10-16(13(26)6-14(27)18(10)24)20(29)31-15-8-22(4)17-11(7-21(2,3)19(17)28)5-12(9-25)23(15,22)30/h5-6,9,11,15,17,19,26-28,30H,7-8H2,1-4H3/t11-,15-,17-,19-,22-,23+/m1/s1 InChIKey: QXPGYRDUXBYJHG-NDVLAHOZSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Sesquiterpenoids
Synonymous chemical names: melleolide l
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 450.92 Log P RDKit 2.89 Topological polar surface area (Å2 ) RDKit 124.29 Number of hydrogen bond acceptors RDKit 7 Number of hydrogen bond donors RDKit 4 Number of carbon atoms RDKit 23 Number of heavy atoms RDKit 31 Number of heteroatoms RDKit 8 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 6 Stereochemical complexity RDKit 0.26 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 10 Number of sp3 hybridized carbon atoms RDKit 13 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.57 Shape complexity RDKit 0.57 Number of rotatable bonds SwissADME 4 Number of aliphatic carbocycles RDKit 3 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 3 Number of aromatic carbocycles RDKit 1 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 1 Total number of rings RDKit 4 Number of saturated carbocycles RDKit 2 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 2 Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
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