Secondary metabolite: Inonotusin B
Summary
Molecular formula: C23H18O8
SMILES: CC(=O)CC1Oc2cc(/C=C/c3ccc(c(c3)O)O)oc(=O)c2c2c1cc(O)c(c2)OInChI: InChI=1S/C23H18O8/c1-11(24)6-20-14-9-18(27)19(28)10-15(14)22-21(31-20)8-13(30-23(22)29)4-2-12-3-5-16(25)17(26)7-12/h2-5,7-10,20,25-28H,6H2,1H3/b4-2+InChIKey: UJLQHQYCNPJDFN-DUXPYHPUSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Organoheterocyclic compoundsClass: Benzopyrans
Sub class: 2-benzopyrans
Synonymous chemical names:inonotusin b
Chemical structure download
Physicochemical properties
| Property name | Tool | Property value |
|---|
| Molecular weight (g/mol) | RDKit | 422.39 |
| Log P | RDKit | 3.71 |
| Topological polar surface area (Å2) | RDKit | 137.43 |
| Number of hydrogen bond acceptors | RDKit | 8 |
| Number of hydrogen bond donors | RDKit | 4 |
| Number of carbon atoms | RDKit | 23 |
| Number of heavy atoms | RDKit | 31 |
| Number of heteroatoms | RDKit | 8 |
| Number of nitrogen atoms | RDKit | 0 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 1 |
| Stereochemical complexity | RDKit | 0.04 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 20 |
| Number of sp3 hybridized carbon atoms | RDKit | 3 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.13 |
| Shape complexity | RDKit | 0.13 |
| Number of rotatable bonds | SwissADME | 4 |
| Number of aliphatic carbocycles | RDKit | 0 |
| Number of aliphatic heterocycles | RDKit | 1 |
| Number of aliphatic rings | RDKit | 1 |
| Number of aromatic carbocycles | RDKit | 2 |
| Number of aromatic heterocycles | RDKit | 1 |
| Number of aromatic rings | RDKit | 3 |
| 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 |
