Secondary metabolite: Fornicin A
Summary
Molecular formula: C16H18O4
SMILES: CC(=CCCC1=CC(OC1=O)c1cc(O)ccc1O)CInChI: InChI=1S/C16H18O4/c1-10(2)4-3-5-11-8-15(20-16(11)19)13-9-12(17)6-7-14(13)18/h4,6-9,15,17-18H,3,5H2,1-2H3InChIKey: MUFBROGJHZSIKT-UHFFFAOYSA-N
Chemical classification
Kingdom: Organic compounds
Super class: BenzenoidsClass: Phenols
Sub class: Benzenediols
Synonymous chemical names:fornicin a
Chemical structure download
Physicochemical properties
| Property name | Tool | Property value |
|---|
| Molecular weight (g/mol) | RDKit | 274.32 |
| Log P | RDKit | 3.37 |
| Topological polar surface area (Å2) | RDKit | 66.76 |
| Number of hydrogen bond acceptors | RDKit | 4 |
| Number of hydrogen bond donors | RDKit | 2 |
| Number of carbon atoms | RDKit | 16 |
| Number of heavy atoms | RDKit | 20 |
| Number of heteroatoms | RDKit | 4 |
| Number of nitrogen atoms | RDKit | 0 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 1 |
| Stereochemical complexity | RDKit | 0.06 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 11 |
| Number of sp3 hybridized carbon atoms | RDKit | 5 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.31 |
| Shape complexity | RDKit | 0.31 |
| Number of rotatable bonds | SwissADME | 4 |
| Number of aliphatic carbocycles | RDKit | 0 |
| Number of aliphatic heterocycles | RDKit | 1 |
| Number of aliphatic rings | RDKit | 1 |
| Number of aromatic carbocycles | RDKit | 1 |
| Number of aromatic heterocycles | RDKit | 0 |
| Number of aromatic rings | RDKit | 1 |
| Total number of rings | RDKit | 2 |
| 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 | 2 |
