Secondary metabolite: Erinacine A Summary Molecular formula: C25H36O6
SMILES: O=CC1=CC=C2[C@@]([C@H](C1)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)(C)CC[C@@]1(C2=C(CC1)C(C)C)C InChI: InChI=1S/C25H36O6/c1-14(2)16-7-8-24(3)9-10-25(4)17(20(16)24)6-5-15(12-26)11-19(25)31-23-22(29)21(28)18(27)13-30-23/h5-6,12,14,18-19,21-23,27-29H,7-11,13H2,1-4H3/t18-,19+,21+,22-,23+,24-,25-/m1/s1 InChIKey: LPPCHLAEVDUIIW-NLLUTMDRSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Diterpenoids
Synonymous chemical names: erinacine a
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 432.56 Log P RDKit 2.82 Topological polar surface area (Å2 ) RDKit 96.22 Number of hydrogen bond acceptors RDKit 6 Number of hydrogen bond donors RDKit 3 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 7 Stereochemical complexity RDKit 0.28 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 7 Number of sp3 hybridized carbon atoms RDKit 18 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.72 Shape complexity RDKit 0.72 Number of rotatable bonds SwissADME 4 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
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