Secondary metabolite: Antroquinonol O Summary Molecular formula: C23H36O5
SMILES: OCC(=C[C@H](CC(=CCCC(=CC[C@H]1[C@@H](O)C=C(C(=O)[C@@H]1C)OC)C)C)O)C InChI: InChI=1S/C23H36O5/c1-15(7-6-8-16(2)11-19(25)12-17(3)14-24)9-10-20-18(4)23(27)22(28-5)13-21(20)26/h8-9,12-13,18-21,24-26H,6-7,10-11,14H2,1-5H3/t18-,19+,20-,21+/m1/s1 InChIKey: BISKIPFYEROROF-MHTWAQMVSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Diterpenoids
Synonymous chemical names: antroquinonol o
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 392.54 Log P RDKit 3.47 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 23 Number of heavy atoms RDKit 28 Number of heteroatoms RDKit 5 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 4 Stereochemical complexity RDKit 0.17 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 9 Number of sp3 hybridized carbon atoms RDKit 14 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.61 Shape complexity RDKit 0.61 Number of rotatable bonds SwissADME 10 Number of aliphatic carbocycles RDKit 1 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 1 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 1 Number of saturated carbocycles RDKit 0 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 0 Number of Smallest Set of Smallest Rings (SSSR) RDKit 1
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