Secondary metabolite: Antrocinnamomin C Summary Molecular formula: C14H14O4
SMILES: CC(CC1=C(C(=O)OC1=O)c1ccc(cc1)O)C InChI: InChI=1S/C14H14O4/c1-8(2)7-11-12(14(17)18-13(11)16)9-3-5-10(15)6-4-9/h3-6,8,15H,7H2,1-2H3 InChIKey: FJGYSGJBIYTUFG-UHFFFAOYSA-N
Chemical classification Kingdom: Organic compounds
Super class: Benzenoids Class: Phenols
Sub class: 1-hydroxy-2-unsubstituted benzenoids
Synonymous chemical names: antrocinnamomin c
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 246.26 Log P RDKit 2.28 Topological polar surface area (Å2 ) RDKit 63.6 Number of hydrogen bond acceptors RDKit 4 Number of hydrogen bond donors RDKit 1 Number of carbon atoms RDKit 14 Number of heavy atoms RDKit 18 Number of heteroatoms RDKit 4 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 0 Stereochemical complexity RDKit 0 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 10 Number of sp3 hybridized carbon atoms RDKit 4 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.29 Shape complexity RDKit 0.29 Number of rotatable bonds SwissADME 3 Number of aliphatic carbocycles RDKit 0 Number of aliphatic heterocycles RDKit 1 Number of aliphatic rings RDKit 1 Number of aromatic carbocycles RDKit 1 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 1 Total number of rings RDKit 2 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 2
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