Secondary metabolite: Erinacine Q Summary Molecular formula: C27H42O8
SMILES: OCC1=C[C@H](O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@]2([C@H](C[C@H]1OC(=O)C)C1=C(CC[C@@]1(CC2)C)C(C)C)C InChI: InChI=1S/C27H42O8/c1-14(2)17-6-7-26(4)8-9-27(5)18(22(17)26)11-20(34-15(3)29)16(12-28)10-21(27)35-25-24(32)23(31)19(30)13-33-25/h10,14,18-21,23-25,28,30-32H,6-9,11-13H2,1-5H3/t18-,19-,20-,21+,23+,24-,25+,26-,27-/m1/s1 InChIKey: BNEKFVWNEHVFNT-JGSLRZJPSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Diterpenoids
Synonymous chemical names: erinacine q
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 494.62 Log P RDKit 2.23 Topological polar surface area (Å2 ) RDKit 125.68 Number of hydrogen bond acceptors RDKit 8 Number of hydrogen bond donors RDKit 4 Number of carbon atoms RDKit 27 Number of heavy atoms RDKit 35 Number of heteroatoms RDKit 8 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 9 Stereochemical complexity RDKit 0.33 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 5 Number of sp3 hybridized carbon atoms RDKit 22 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.81 Shape complexity RDKit 0.81 Number of rotatable bonds SwissADME 6 Number of aliphatic carbocycles RDKit 3 Number of aliphatic heterocycles RDKit 1 Number of aliphatic rings RDKit 4 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 4 Number of saturated carbocycles RDKit 1 Number of saturated heterocycles RDKit 1 Number of saturated rings RDKit 2 Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
TOP 
