Secondary metabolite: Anhydromarasmone
Summary
Molecular formula: C15H16O4
SMILES: O=C1C=CC([C@H]2[C@@]31C(=O)O[C@@H]1[C@H]3C(=CC2)CO1)(C)CInChI: InChI=1S/C15H16O4/c1-14(2)6-5-10(16)15-9(14)4-3-8-7-18-12(11(8)15)19-13(15)17/h3,5-6,9,11-12H,4,7H2,1-2H3/t9-,11+,12+,15-/m0/s1InChIKey: CJZUKWREGMGONS-NFOTXUCKSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Organoheterocyclic compoundsClass: Furofurans
Synonymous chemical names:anhydromarasmone
Chemical structure download
Physicochemical properties
| Property name | Tool | Property value |
|---|
| Molecular weight (g/mol) | RDKit | 260.29 |
| Log P | RDKit | 1.61 |
| Topological polar surface area (Å2) | RDKit | 52.6 |
| Number of hydrogen bond acceptors | RDKit | 4 |
| Number of hydrogen bond donors | RDKit | 0 |
| 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 | 4 |
| Stereochemical complexity | RDKit | 0.27 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 6 |
| Number of sp3 hybridized carbon atoms | RDKit | 9 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.6 |
| Shape complexity | RDKit | 0.6 |
| Number of rotatable bonds | SwissADME | 0 |
| 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 | 0 |
| Number of saturated heterocycles | RDKit | 2 |
| Number of saturated rings | RDKit | 2 |
| Number of Smallest Set of Smallest Rings (SSSR) | RDKit | 4 |
