Secondary metabolite: Antroquinonol B Summary Molecular formula: C24H36O6
SMILES: COC1=C(OC)C(=O)[C@@H]([C@H]([C@H]1O)C/C=C(/CC/C=C(/CC1OC(=O)[C@H](C1)C)C)C)C InChI: InChI=1S/C24H36O6/c1-14(8-7-9-15(2)12-18-13-16(3)24(27)30-18)10-11-19-17(4)20(25)22(28-5)23(29-6)21(19)26/h9-10,16-19,21,26H,7-8,11-13H2,1-6H3/b14-10+,15-9+/t16-,17+,18?,19+,21+/m0/s1 InChIKey: DBMARRQLSJJYJE-JJLRARDYSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Terpene lactones
Synonymous chemical names: antroquinonol b
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 420.55 Log P RDKit 4.09 Topological polar surface area (Å2 ) RDKit 82.06 Number of hydrogen bond acceptors RDKit 6 Number of hydrogen bond donors RDKit 1 Number of carbon atoms RDKit 24 Number of heavy atoms RDKit 30 Number of heteroatoms RDKit 6 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 5 Stereochemical complexity RDKit 0.21 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 8 Number of sp3 hybridized carbon atoms RDKit 16 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.67 Shape complexity RDKit 0.67 Number of rotatable bonds SwissADME 9 Number of aliphatic carbocycles RDKit 1 Number of aliphatic heterocycles RDKit 1 Number of aliphatic rings RDKit 2 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 2 Number of saturated carbocycles RDKit 0 Number of saturated heterocycles RDKit 1 Number of saturated rings RDKit 1 Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
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