Secondary metabolite: Sambucinol
Summary
Molecular formula: C15H22O4
SMILES: OC[C@@]12O[C@@]34O[C@@H]1[C@H](C[C@]2(C)[C@@]3(C)CCC(=C4)C)OInChI: InChI=1S/C15H22O4/c1-9-4-5-12(2)13(3)7-10(17)11-14(13,8-16)19-15(12,6-9)18-11/h6,10-11,16-17H,4-5,7-8H2,1-3H3/t10-,11+,12+,13+,14+,15+/m0/s1InChIKey: GFLMBFRNOPTZDK-CMBQYIQPSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Organoheterocyclic compoundsClass: Oxepanes
Synonymous chemical names:sambucinol
Chemical structure download
Physicochemical properties
| Property name | Tool | Property value |
|---|
| Molecular weight (g/mol) | RDKit | 266.34 |
| Log P | RDKit | 1.36 |
| 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 | 15 |
| Number of heavy atoms | RDKit | 19 |
| Number of heteroatoms | RDKit | 4 |
| Number of nitrogen atoms | RDKit | 0 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 6 |
| Stereochemical complexity | RDKit | 0.4 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 2 |
| Number of sp3 hybridized carbon atoms | RDKit | 13 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.87 |
| Shape complexity | RDKit | 0.87 |
| Number of rotatable bonds | SwissADME | 1 |
| Number of aliphatic carbocycles | RDKit | 2 |
| Number of aliphatic heterocycles | RDKit | 2 |
| Number of aliphatic rings | RDKit | 4 |
| Number of aromatic carbocycles | RDKit | 0 |
| Number of aromatic heterocycles | RDKit | 0 |
| Number of aromatic rings | RDKit | 0 |
| Total number of rings | RDKit | 4 |
| Number of saturated carbocycles | RDKit | 1 |
| Number of saturated heterocycles | RDKit | 2 |
| Number of saturated rings | RDKit | 3 |
| Number of Smallest Set of Smallest Rings (SSSR) | RDKit | 4 |
