Secondary metabolite: Ribisin A
Summary
Molecular formula: C13H12O5
SMILES: CO[C@H]1[C@H](O)[C@@H](O)c2c(C1=O)c1ccccc1o2InChI: InChI=1S/C13H12O5/c1-17-13-9(14)8-6-4-2-3-5-7(6)18-12(8)10(15)11(13)16/h2-5,10-11,13,15-16H,1H3/t10-,11-,13-/m1/s1InChIKey: AJGBUIPZHMUZEY-NQBHXWOUSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Organoheterocyclic compoundsClass: Benzofurans
Synonymous chemical names:ribisin a
Chemical structure download
Physicochemical properties
| Property name | Tool | Property value |
|---|
| Molecular weight (g/mol) | RDKit | 248.23 |
| Log P | RDKit | 1.04 |
| Topological polar surface area (Å2) | RDKit | 79.9 |
| Number of hydrogen bond acceptors | RDKit | 5 |
| Number of hydrogen bond donors | RDKit | 2 |
| Number of carbon atoms | RDKit | 13 |
| Number of heavy atoms | RDKit | 18 |
| Number of heteroatoms | RDKit | 5 |
| Number of nitrogen atoms | RDKit | 0 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 3 |
| Stereochemical complexity | RDKit | 0.23 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 9 |
| Number of sp3 hybridized carbon atoms | RDKit | 4 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.31 |
| Shape complexity | RDKit | 0.31 |
| Number of rotatable bonds | SwissADME | 1 |
| Number of aliphatic carbocycles | RDKit | 1 |
| Number of aliphatic heterocycles | RDKit | 0 |
| Number of aliphatic rings | RDKit | 1 |
| Number of aromatic carbocycles | RDKit | 1 |
| Number of aromatic heterocycles | RDKit | 1 |
| 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 |
