Secondary metabolite: Phellinignincisterol A Summary Molecular formula: C21H32O5
SMILES: OC[C@H](C(O)(C)C)/C=C/[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)O1)O)C InChI: InChI=1S/C21H32O5/c1-13(5-6-14(12-22)19(2,3)24)15-7-10-21(25)16-11-18(23)26-17(16)8-9-20(15,21)4/h5-6,11,13-15,17,22,24-25H,7-10,12H2,1-4H3/b6-5+/t13-,14-,15-,17+,20-,21-/m1/s1 InChIKey: DPLUBJMWMWJWLE-NURHRALHSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Terpene lactones
Synonymous chemical names: phellinignincisterol a
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 364.48 Log P RDKit 2.35 Topological polar surface area (Å2 ) RDKit 86.99 Number of hydrogen bond acceptors RDKit 5 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 21 Number of heavy atoms RDKit 26 Number of heteroatoms RDKit 5 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 6 Stereochemical complexity RDKit 0.29 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 5 Number of sp3 hybridized carbon atoms RDKit 16 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.76 Shape complexity RDKit 0.76 Number of rotatable bonds SwissADME 5 Number of aliphatic carbocycles RDKit 2 Number of aliphatic heterocycles RDKit 1 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 2 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 2 Number of Smallest Set of Smallest Rings (SSSR) RDKit 3
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