Secondary metabolite: Phelligridin J
Summary
Molecular formula: C13H6O8
SMILES: OC(=O)c1oc(=O)c2c(c1)oc(=O)c1c2cc(O)c(c1)OInChI: InChI=1S/C13H6O8/c14-6-1-4-5(2-7(6)15)12(18)20-8-3-9(11(16)17)21-13(19)10(4)8/h1-3,14-15H,(H,16,17)InChIKey: HRPMTHJYSWKEDI-UHFFFAOYSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Phenylpropanoids and polyketidesClass: Isocoumarins and derivatives
Synonymous chemical names:phelligridin j
Chemical structure download
Physicochemical properties
| Property name | Tool | Property value |
|---|
| Molecular weight (g/mol) | RDKit | 290.18 |
| Log P | RDKit | 1.01 |
| Topological polar surface area (Å2) | RDKit | 138.18 |
| Number of hydrogen bond acceptors | RDKit | 7 |
| Number of hydrogen bond donors | RDKit | 3 |
| Number of carbon atoms | RDKit | 13 |
| Number of heavy atoms | RDKit | 21 |
| Number of heteroatoms | RDKit | 8 |
| 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 | 13 |
| Number of sp3 hybridized carbon atoms | RDKit | 0 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0 |
| Shape complexity | RDKit | 0 |
| Number of rotatable bonds | SwissADME | 1 |
| Number of aliphatic carbocycles | RDKit | 0 |
| Number of aliphatic heterocycles | RDKit | 0 |
| Number of aliphatic rings | RDKit | 0 |
| Number of aromatic carbocycles | RDKit | 1 |
| Number of aromatic heterocycles | RDKit | 2 |
| Number of aromatic rings | RDKit | 3 |
| 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 |
