Secondary metabolite: 4-Acetyantroquinonol B Summary Molecular formula: C26H38O7
SMILES: COC1=C(OC)C(=O)[C@H]([C@H]([C@H]1OC(=O)C)C/C=C(/CC/C=C(/CC1OC(=O)C(C1)C)C)C)C InChI: InChI=1S/C26H38O7/c1-15(9-8-10-16(2)13-20-14-17(3)26(29)33-20)11-12-21-18(4)22(28)24(30-6)25(31-7)23(21)32-19(5)27/h10-11,17-18,20-21,23H,8-9,12-14H2,1-7H3/b15-11+,16-10+/t17?,18?,20?,21-,23-/m1/s1 InChIKey: XXAVUEUAHANHQA-POSQGGERSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Terpene lactones
Synonymous chemical names: 4-acetyantroquinonol b, 4-acetylantroquinonol b
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 462.58 Log P RDKit 4.66 Topological polar surface area (Å2 ) RDKit 88.13 Number of hydrogen bond acceptors RDKit 7 Number of hydrogen bond donors RDKit 0 Number of carbon atoms RDKit 26 Number of heavy atoms RDKit 33 Number of heteroatoms RDKit 7 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 5 Stereochemical complexity RDKit 0.19 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 9 Number of sp3 hybridized carbon atoms RDKit 17 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.65 Shape complexity RDKit 0.65 Number of rotatable bonds SwissADME 11 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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