Secondary metabolite: Lucidulactone A
Summary
Molecular formula: C12H14O6
SMILES: COc1cc(cc(c1O)OC)C1COC(=O)C1OInChI: InChI=1S/C12H14O6/c1-16-8-3-6(4-9(17-2)11(8)14)7-5-18-12(15)10(7)13/h3-4,7,10,13-14H,5H2,1-2H3InChIKey: UWDUPJHVQLGXIK-UHFFFAOYSA-N
Chemical classification
Kingdom: Organic compounds
Super class: BenzenoidsClass: Phenols
Sub class: Methoxyphenols
Synonymous chemical names:lucidulactone a
Chemical structure download
Physicochemical properties
| Property name | Tool | Property value |
|---|
| Molecular weight (g/mol) | RDKit | 254.24 |
| Log P | RDKit | 0.41 |
| Topological polar surface area (Å2) | RDKit | 85.22 |
| Number of hydrogen bond acceptors | RDKit | 6 |
| Number of hydrogen bond donors | RDKit | 2 |
| Number of carbon atoms | RDKit | 12 |
| Number of heavy atoms | RDKit | 18 |
| Number of heteroatoms | RDKit | 6 |
| Number of nitrogen atoms | RDKit | 0 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 2 |
| Stereochemical complexity | RDKit | 0.17 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 7 |
| Number of sp3 hybridized carbon atoms | RDKit | 5 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.42 |
| Shape complexity | RDKit | 0.42 |
| 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 | 1 |
| Number of saturated rings | RDKit | 1 |
| Number of Smallest Set of Smallest Rings (SSSR) | RDKit | 2 |
