Secondary metabolite: Fascicularone J
Summary
Molecular formula: C15H22O4
SMILES: O[C@H]1[C@H]2O[C@@H]3[C@]([C@@H]2C)([C@@](C1=O)(C)[C@@H]1[C@H]3C(C1)(C)C)OInChI: InChI=1S/C15H22O4/c1-6-10-9(16)11(17)14(4)7-5-13(2,3)8(7)12(19-10)15(6,14)18/h6-10,12,16,18H,5H2,1-4H3/t6-,7+,8-,9+,10+,12+,14+,15-/m1/s1InChIKey: HHLGPHXFAAMISI-VFJQALHXSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Organoheterocyclic compoundsClass: Oxepanes
Synonymous chemical names:fascicularone j
Chemical structure download
Physicochemical properties
| Property name | Tool | Property value |
|---|
| Molecular weight (g/mol) | RDKit | 266.34 |
| Log P | RDKit | 0.75 |
| 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 | 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 | 8 |
| Stereochemical complexity | RDKit | 0.53 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 1 |
| Number of sp3 hybridized carbon atoms | RDKit | 14 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.93 |
| Shape complexity | RDKit | 0.93 |
| Number of rotatable bonds | SwissADME | 0 |
| Number of aliphatic carbocycles | RDKit | 3 |
| Number of aliphatic heterocycles | RDKit | 1 |
| 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 | 3 |
| Number of saturated heterocycles | RDKit | 1 |
| Number of saturated rings | RDKit | 4 |
| Number of Smallest Set of Smallest Rings (SSSR) | RDKit | 4 |
