Secondary metabolite: Kynapcin-28
Summary
Molecular formula: C19H12O10
SMILES: COC(=O)c1oc2c(c1c1c(oc3c1cc(O)c(c3)O)C(=O)O)cc(c(c2)O)OInChI: InChI=1S/C19H12O10/c1-27-19(26)17-15(7-3-9(21)11(23)5-13(7)29-17)14-6-2-8(20)10(22)4-12(6)28-16(14)18(24)25/h2-5,20-23H,1H3,(H,24,25)InChIKey: MOXBJFJTLKHZPO-UHFFFAOYSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Organoheterocyclic compoundsClass: Benzofurans
Synonymous chemical names:kynapcin-28
Chemical structure download
Physicochemical properties
| Property name | Tool | Property value |
|---|
| Molecular weight (g/mol) | RDKit | 400.3 |
| Log P | RDKit | 3.15 |
| Topological polar surface area (Å2) | RDKit | 170.8 |
| Number of hydrogen bond acceptors | RDKit | 9 |
| Number of hydrogen bond donors | RDKit | 5 |
| Number of carbon atoms | RDKit | 19 |
| Number of heavy atoms | RDKit | 29 |
| 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 | 18 |
| Number of sp3 hybridized carbon atoms | RDKit | 1 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.05 |
| Shape complexity | RDKit | 0.05 |
| 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 | 2 |
| Number of aromatic heterocycles | RDKit | 2 |
| Number of aromatic rings | RDKit | 4 |
| Total number of rings | RDKit | 4 |
| 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 | 4 |
