Secondary metabolite: Caruilignan D
Summary
Molecular formula: C14H16O6
SMILES: COc1cc(cc(c1O)OC)[C@@H]1OC[C@H]2[C@@H]1COC2=OInChI: InChI=1S/C14H16O6/c1-17-10-3-7(4-11(18-2)12(10)15)13-8-5-20-14(16)9(8)6-19-13/h3-4,8-9,13,15H,5-6H2,1-2H3/t8-,9-,13-/m0/s1InChIKey: AUXYOVQIZNPKSO-RVBZMBCESA-N
Chemical classification
Kingdom: Organic compounds
Super class: Lignans, neolignans and related compoundsClass: Lignan lactones
Synonymous chemical names:caruilignan d
Chemical structure download

Physicochemical properties
Property name | Tool | Property value |
---|
Molecular weight (g/mol) | RDKit | 280.28 |
Log P | RDKit | 1.27 |
Topological polar surface area (Å2) | RDKit | 74.22 |
Number of hydrogen bond acceptors | RDKit | 6 |
Number of hydrogen bond donors | RDKit | 1 |
Number of carbon atoms | RDKit | 14 |
Number of heavy atoms | RDKit | 20 |
Number of heteroatoms | RDKit | 6 |
Number of nitrogen atoms | RDKit | 0 |
Number of sulfur atoms | RDKit | 0 |
Number of chiral carbon atoms | RDKit | 3 |
Stereochemical complexity | RDKit | 0.21 |
Number of sp hybridized carbon atoms | RDKit | 0 |
Number of sp2 hybridized carbon atoms | RDKit | 7 |
Number of sp3 hybridized carbon atoms | RDKit | 7 |
Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.5 |
Shape complexity | RDKit | 0.5 |
Number of rotatable bonds | SwissADME | 3 |
Number of aliphatic carbocycles | RDKit | 0 |
Number of aliphatic heterocycles | RDKit | 2 |
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 | 2 |
Number of saturated rings | RDKit | 2 |
Number of Smallest Set of Smallest Rings (SSSR) | RDKit | 3 |