Secondary metabolite: Polyozellin
Summary
Molecular formula: C22H14O10
SMILES: CC(=O)Oc1c2oc3c(c2c(c2c1c1cc(O)c(cc1o2)O)OC(=O)C)cc(c(c3)O)OInChI: InChI=1S/C22H14O10/c1-7(23)29-19-17-9-3-11(25)13(27)5-15(9)32-22(17)20(30-8(2)24)18-10-4-12(26)14(28)6-16(10)31-21(18)19/h3-6,25-28H,1-2H3InChIKey: CCNILPFRYYKQOP-UHFFFAOYSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Organoheterocyclic compoundsClass: Benzofurans
Sub class: Dibenzofurans
Synonymous chemical names:polyozellin
Chemical structure download
Physicochemical properties
| Property name | Tool | Property value |
|---|
| Molecular weight (g/mol) | RDKit | 438.34 |
| Log P | RDKit | 4.16 |
| Topological polar surface area (Å2) | RDKit | 159.8 |
| Number of hydrogen bond acceptors | RDKit | 10 |
| Number of hydrogen bond donors | RDKit | 4 |
| Number of carbon atoms | RDKit | 22 |
| Number of heavy atoms | RDKit | 32 |
| Number of heteroatoms | RDKit | 10 |
| 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 | 20 |
| Number of sp3 hybridized carbon atoms | RDKit | 2 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.09 |
| Shape complexity | RDKit | 0.09 |
| Number of rotatable bonds | SwissADME | 4 |
| Number of aliphatic carbocycles | RDKit | 0 |
| Number of aliphatic heterocycles | RDKit | 0 |
| Number of aliphatic rings | RDKit | 0 |
| Number of aromatic carbocycles | RDKit | 3 |
| Number of aromatic heterocycles | RDKit | 2 |
| Number of aromatic rings | RDKit | 5 |
| Total number of rings | RDKit | 5 |
| 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 | 5 |
