Secondary metabolite: Inonotusin A
Summary
Molecular formula: C15H14O6
SMILES: O=C1C=C(/C=C/c2ccc(c(c2)O)O)OC(=O)C(C1)(C)OInChI: InChI=1S/C15H14O6/c1-15(20)8-10(16)7-11(21-14(15)19)4-2-9-3-5-12(17)13(18)6-9/h2-7,17-18,20H,8H2,1H3/b4-2+InChIKey: LRGCEPOHIRBSJQ-DUXPYHPUSA-N
Chemical classification
Kingdom: Organic compounds
Super class: BenzenoidsClass: Phenols
Sub class: Benzenediols
Synonymous chemical names:inonotusin a
Chemical structure download
Physicochemical properties
| Property name | Tool | Property value |
|---|
| Molecular weight (g/mol) | RDKit | 290.27 |
| Log P | RDKit | 1.26 |
| Topological polar surface area (Å2) | RDKit | 104.06 |
| Number of hydrogen bond acceptors | RDKit | 6 |
| Number of hydrogen bond donors | RDKit | 3 |
| Number of carbon atoms | RDKit | 15 |
| Number of heavy atoms | RDKit | 21 |
| Number of heteroatoms | RDKit | 6 |
| Number of nitrogen atoms | RDKit | 0 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 1 |
| Stereochemical complexity | RDKit | 0.07 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 12 |
| Number of sp3 hybridized carbon atoms | RDKit | 3 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.2 |
| Shape complexity | RDKit | 0.2 |
| Number of rotatable bonds | SwissADME | 2 |
| 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 |
