Secondary metabolite: Erinacine E Summary Molecular formula: C25H36O6
SMILES: CC(C1=C2[C@H]3CC=C4[C@@H]5[C@@H]([C@]3(C)CC[C@]2(CC1)C)O[C@H]1[C@]5(O)[C@H]([C@]([C@@H]4O)(O)CO1)O)C InChI: InChI=1S/C25H36O6/c1-12(2)13-7-8-22(3)9-10-23(4)15(16(13)22)6-5-14-17-19(23)31-21-25(17,29)20(27)24(28,11-30-21)18(14)26/h5,12,15,17-21,26-29H,6-11H2,1-4H3/t15-,17-,18-,19+,20?,21+,22-,23-,24+,25-/m1/s1 InChIKey: YUCYEVHMFBEBSC-JQSYYSEJSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Diterpenoids
Synonymous chemical names: erinacine e, erinacine f
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 432.56 Log P RDKit 2.05 Topological polar surface area (Å2 ) RDKit 99.38 Number of hydrogen bond acceptors RDKit 6 Number of hydrogen bond donors RDKit 4 Number of carbon atoms RDKit 25 Number of heavy atoms RDKit 31 Number of heteroatoms RDKit 6 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 10 Stereochemical complexity RDKit 0.4 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 4 Number of sp3 hybridized carbon atoms RDKit 21 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.84 Shape complexity RDKit 0.84 Number of rotatable bonds SwissADME 1 Number of aliphatic carbocycles RDKit 4 Number of aliphatic heterocycles RDKit 2 Number of aliphatic rings RDKit 6 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 6 Number of saturated carbocycles RDKit 2 Number of saturated heterocycles RDKit 2 Number of saturated rings RDKit 4 Number of Smallest Set of Smallest Rings (SSSR) RDKit 6
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