Secondary metabolite: Melledonol Summary Molecular formula: C23H30O8
SMILES: OCC1=C[C@]2(O)CC([C@@H]([C@@H]2[C@@]2([C@@]1(O)[C@H](OC(=O)c1c(C)cc(cc1O)O)C2)C)O)(C)C InChI: InChI=1S/C23H30O8/c1-11-5-13(25)6-14(26)16(11)19(28)31-15-8-21(4)17-18(27)20(2,3)10-22(17,29)7-12(9-24)23(15,21)30/h5-7,15,17-18,24-27,29-30H,8-10H2,1-4H3/t15-,17-,18-,21-,22+,23+/m1/s1 InChIKey: VWIPRLLXWTUBOM-KLMFUOAUSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Sesquiterpenoids
Synonymous chemical names: melledonol
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 434.49 Log P RDKit 1.14 Topological polar surface area (Å2 ) RDKit 147.68 Number of hydrogen bond acceptors RDKit 8 Number of hydrogen bond donors RDKit 6 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 9 Number of sp3 hybridized carbon atoms RDKit 14 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.61 Shape complexity RDKit 0.61 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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