Secondary metabolite: Applanatine E Summary Molecular formula: C15H18O4
SMILES: OC[C@]1(C)Cc2c([C@@H]1O)cc1c(c2C)CCOC1=O InChI: InChI=1S/C15H18O4/c1-8-9-3-4-19-14(18)11(9)5-10-12(8)6-15(2,7-16)13(10)17/h5,13,16-17H,3-4,6-7H2,1-2H3/t13-,15-/m0/s1 InChIKey: WCVRZUHPBSKVLX-ZFWWWQNUSA-N
Chemical classification Kingdom: Organic compounds
Super class: Organoheterocyclic compounds Class: Benzopyrans
Sub class: 2-benzopyrans
Synonymous chemical names: applanatine e
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 262.31 Log P RDKit 1.3 Topological polar surface area (Å2 ) RDKit 66.76 Number of hydrogen bond acceptors RDKit 4 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 15 Number of heavy atoms RDKit 19 Number of heteroatoms RDKit 4 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 2 Stereochemical complexity RDKit 0.13 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 7 Number of sp3 hybridized carbon atoms RDKit 8 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.53 Shape complexity RDKit 0.53 Number of rotatable bonds SwissADME 1 Number of aliphatic carbocycles RDKit 1 Number of aliphatic heterocycles RDKit 1 Number of aliphatic rings RDKit 2 Number of aromatic carbocycles RDKit 1 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 1 Total number of rings RDKit 3 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 3
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