Secondary metabolite: Inonotusol B Summary Molecular formula: C30H48O6
SMILES: O[C@H]1[C@H](CC[C@H]1C(O)(C)C)[C@@H]1C[C@@H]([C@@]2([C@]1(C)C[C@@H](O)C1=C2C(=O)CC2[C@]1(C)CC[C@H](C2(C)C)O)C)O InChI: InChI=1S/C30H48O6/c1-26(2)20-13-18(31)24-23(28(20,5)11-10-21(26)33)19(32)14-29(6)17(12-22(34)30(24,29)7)15-8-9-16(25(15)35)27(3,4)36/h15-17,19-22,25,32-36H,8-14H2,1-7H3/t15-,16-,17+,19-,20?,21-,22+,25+,28+,29-,30+/m1/s1 InChIKey: WOIZIKUNTKKOTL-ZUAWMZQWSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: inonotusol b
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 504.71 Log P RDKit 3.38 Topological polar surface area (Å2 ) RDKit 118.22 Number of hydrogen bond acceptors RDKit 6 Number of hydrogen bond donors RDKit 5 Number of carbon atoms RDKit 30 Number of heavy atoms RDKit 36 Number of heteroatoms RDKit 6 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 11 Stereochemical complexity RDKit 0.37 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 3 Number of sp3 hybridized carbon atoms RDKit 27 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.9 Shape complexity RDKit 0.9 Number of rotatable bonds SwissADME 2 Number of aliphatic carbocycles RDKit 5 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 5 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 5 Number of saturated carbocycles RDKit 3 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 3 Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
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