Secondary metabolite: 4,5-Dehydro-5-deoxyarmillol Summary Molecular formula: C15H22O2
SMILES: OCC1=C2C=CC2(C2C(C1O)CC(C2)(C)C)C InChI: InChI=1S/C15H22O2/c1-14(2)6-9-12(7-14)15(3)5-4-11(15)10(8-16)13(9)17/h4-5,9,12-13,16-17H,6-8H2,1-3H3 InChIKey: VTWIQPRUISOYRS-UHFFFAOYSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Sesquiterpenoids
Synonymous chemical names: 4,5-dehydro-5-deoxyarmillol
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 234.34 Log P RDKit 2.28 Topological polar surface area (Å2 ) RDKit 40.46 Number of hydrogen bond acceptors RDKit 2 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 15 Number of heavy atoms RDKit 17 Number of heteroatoms RDKit 2 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 4 Stereochemical complexity RDKit 0.27 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 4 Number of sp3 hybridized carbon atoms RDKit 11 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.73 Shape complexity RDKit 0.73 Number of rotatable bonds SwissADME 1 Number of aliphatic carbocycles RDKit 3 Number of aliphatic heterocycles RDKit 0 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 1 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 1 Number of Smallest Set of Smallest Rings (SSSR) RDKit 3
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