Secondary metabolite: Piptolinic acid A Summary Molecular formula: C39H60O8
SMILES: COC(=O)C[C@@](CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CC=C1C2=C[C@H](OC)[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CCC(=C)[C@@H](C(=O)O)C)C)C)C)(O)C InChI: InChI=1S/C39H60O8/c1-23(25(3)34(42)43)12-13-24(2)26-16-19-38(8)27-14-15-29-35(4,5)30(47-33(41)22-36(6,44)21-32(40)46-11)17-18-37(29,7)28(27)20-31(45-10)39(26,38)9/h14,20,24-26,29-31,44H,1,12-13,15-19,21-22H2,2-11H3,(H,42,43)/t24-,25+,26-,29+,30-,31+,36+,37-,38+,39+/m1/s1 InChIKey: HDEYPWNVBOCOQU-JJTVPUFZSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: piptolinic acid a
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 656.9 Log P RDKit 7.45 Topological polar surface area (Å2 ) RDKit 119.36 Number of hydrogen bond acceptors RDKit 7 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 39 Number of heavy atoms RDKit 47 Number of heteroatoms RDKit 8 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 10 Stereochemical complexity RDKit 0.26 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 9 Number of sp3 hybridized carbon atoms RDKit 30 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.77 Shape complexity RDKit 0.77 Number of rotatable bonds SwissADME 14 Number of aliphatic carbocycles RDKit 4 Number of aliphatic heterocycles RDKit 0 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 2 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 2 Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
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