Secondary metabolite: Cyahookerin E Summary Molecular formula: C23H38O4
SMILES: COC(C1=C[C@H](O)[C@]2([C@H](C[C@H]1OC)C1=C(CC[C@@]1(CC2)C)C(C)C)C)OC InChI: InChI=1S/C23H38O4/c1-14(2)15-8-9-22(3)10-11-23(4)17(20(15)22)13-18(25-5)16(12-19(23)24)21(26-6)27-7/h12,14,17-19,21,24H,8-11,13H2,1-7H3/t17-,18-,19+,22-,23-/m1/s1 InChIKey: HKKOLWQOYBQKEY-GWWNCLRWSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Diterpenoids
Synonymous chemical names: cyahookerin e
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 378.55 Log P RDKit 4.48 Topological polar surface area (Å2 ) RDKit 47.92 Number of hydrogen bond acceptors RDKit 4 Number of hydrogen bond donors RDKit 1 Number of carbon atoms RDKit 23 Number of heavy atoms RDKit 27 Number of heteroatoms RDKit 4 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 5 Stereochemical complexity RDKit 0.22 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 4 Number of sp3 hybridized carbon atoms RDKit 19 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.83 Shape complexity RDKit 0.83 Number of rotatable bonds SwissADME 5 Number of aliphatic carbocycles RDKit 3 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 3 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 3 Number of saturated carbocycles RDKit 1 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 1 Number of Smallest Set of Smallest Rings (SSSR) RDKit 3
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