Secondary metabolite: Melleolide B Summary Molecular formula: C24H32O7
SMILES: COc1cc(C)c(c(c1)O)C(=O)OC1CC2(C1(O)C(=CC1C2C(O)C(C1)(C)C)CO)C InChI: InChI=1S/C24H32O7/c1-12-6-15(30-5)8-16(26)18(12)21(28)31-17-10-23(4)19-13(9-22(2,3)20(19)27)7-14(11-25)24(17,23)29/h6-8,13,17,19-20,25-27,29H,9-11H2,1-5H3 InChIKey: NHDJKXOHRUHQHG-UHFFFAOYSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Sesquiterpenoids
Synonymous chemical names: melleolide b
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 432.51 Log P RDKit 2.33 Topological polar surface area (Å2 ) RDKit 116.45 Number of hydrogen bond acceptors RDKit 7 Number of hydrogen bond donors RDKit 4 Number of carbon atoms RDKit 24 Number of heavy atoms RDKit 31 Number of heteroatoms RDKit 7 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 6 Stereochemical complexity RDKit 0.25 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 9 Number of sp3 hybridized carbon atoms RDKit 15 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.62 Shape complexity RDKit 0.62 Number of rotatable bonds SwissADME 5 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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