Secondary metabolite: Ganodone
Summary
Molecular formula: C18H16O6
SMILES: CC(=O)c1ccc(cc1O)OC1Cc2c(O1)ccc(c2O)C(=O)CInChI: InChI=1S/C18H16O6/c1-9(19)12-4-3-11(7-15(12)21)23-17-8-14-16(24-17)6-5-13(10(2)20)18(14)22/h3-7,17,21-22H,8H2,1-2H3InChIKey: HNNFEKOVKSPWLT-UHFFFAOYSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Organic oxygen compoundsClass: Organooxygen compounds
Sub class: Carbonyl compounds
Synonymous chemical names:ganodone
Chemical structure download
Physicochemical properties
| Property name | Tool | Property value |
|---|
| Molecular weight (g/mol) | RDKit | 328.32 |
| Log P | RDKit | 2.84 |
| Topological polar surface area (Å2) | RDKit | 93.06 |
| Number of hydrogen bond acceptors | RDKit | 6 |
| Number of hydrogen bond donors | RDKit | 2 |
| Number of carbon atoms | RDKit | 18 |
| Number of heavy atoms | RDKit | 24 |
| Number of heteroatoms | RDKit | 6 |
| Number of nitrogen atoms | RDKit | 0 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 1 |
| Stereochemical complexity | RDKit | 0.06 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 14 |
| Number of sp3 hybridized carbon atoms | RDKit | 4 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.22 |
| Shape complexity | RDKit | 0.22 |
| Number of rotatable bonds | SwissADME | 4 |
| Number of aliphatic carbocycles | RDKit | 0 |
| Number of aliphatic heterocycles | RDKit | 1 |
| Number of aliphatic rings | RDKit | 1 |
| Number of aromatic carbocycles | RDKit | 2 |
| Number of aromatic heterocycles | RDKit | 0 |
| Number of aromatic rings | RDKit | 2 |
| 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 |
