Secondary metabolite: Polyozellic acid
Summary
Molecular formula: C18H8O8
SMILES: Oc1cc2c(cc1O)oc1c2C(=O)C(=O)c2c1oc1c2cc(c(c1)O)OInChI: InChI=1S/C18H8O8/c19-7-1-5-11(3-9(7)21)25-17-13(5)15(23)16(24)14-6-2-8(20)10(22)4-12(6)26-18(14)17/h1-4,19-22HInChIKey: ZWDDWFGODIIHBZ-UHFFFAOYSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Organoheterocyclic compoundsClass: Benzofurans
Synonymous chemical names:polyozellic acid
Chemical structure download

Physicochemical properties
Property name | Tool | Property value |
---|
Molecular weight (g/mol) | RDKit | 352.25 |
Log P | RDKit | 3.05 |
Topological polar surface area (Å2) | RDKit | 141.34 |
Number of hydrogen bond acceptors | RDKit | 8 |
Number of hydrogen bond donors | RDKit | 4 |
Number of carbon atoms | RDKit | 18 |
Number of heavy atoms | RDKit | 26 |
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 | 18 |
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 | 0 |
Number of aliphatic carbocycles | RDKit | 1 |
Number of aliphatic heterocycles | RDKit | 0 |
Number of aliphatic rings | RDKit | 1 |
Number of aromatic carbocycles | RDKit | 2 |
Number of aromatic heterocycles | RDKit | 2 |
Number of aromatic rings | RDKit | 4 |
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 |