Secondary metabolite: Daldinol
Summary
Molecular formula: C22H18O4
SMILES: COc1cccc2c1c(O)ccc2c1ccc(c2c1cccc2OC)OInChI: InChI=1S/C22H18O4/c1-25-19-7-3-5-15-13(9-11-17(23)21(15)19)14-10-12-18(24)22-16(14)6-4-8-20(22)26-2/h3-12,23-24H,1-2H3InChIKey: PJIHOMLREDSYPG-UHFFFAOYSA-N
Chemical classification
Kingdom: Organic compounds
Super class: BenzenoidsClass: Benzene and substituted derivatives
Sub class: Biphenols
Synonymous chemical names:daldinol
Chemical structure download
Physicochemical properties
| Property name | Tool | Property value |
|---|
| Molecular weight (g/mol) | RDKit | 346.38 |
| Log P | RDKit | 5.09 |
| Topological polar surface area (Å2) | RDKit | 58.92 |
| Number of hydrogen bond acceptors | RDKit | 4 |
| Number of hydrogen bond donors | RDKit | 2 |
| Number of carbon atoms | RDKit | 22 |
| Number of heavy atoms | RDKit | 26 |
| Number of heteroatoms | RDKit | 4 |
| 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 | 20 |
| Number of sp3 hybridized carbon atoms | RDKit | 2 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.09 |
| Shape complexity | RDKit | 0.09 |
| Number of rotatable bonds | SwissADME | 3 |
| Number of aliphatic carbocycles | RDKit | 0 |
| Number of aliphatic heterocycles | RDKit | 0 |
| Number of aliphatic rings | RDKit | 0 |
| Number of aromatic carbocycles | RDKit | 4 |
| Number of aromatic heterocycles | RDKit | 0 |
| 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 |
