Secondary metabolite: Phellinsin A
Summary
Molecular formula: C18H14O8
SMILES: O=C1OC(C(/C/1=Cc1ccc(c(c1)O)O)C(=O)O)c1ccc(c(c1)O)OInChI: InChI=1S/C18H14O8/c19-11-3-1-8(6-13(11)21)5-10-15(17(23)24)16(26-18(10)25)9-2-4-12(20)14(22)7-9/h1-7,15-16,19-22H,(H,23,24)/b10-5+InChIKey: OIVDIVRTEKNHDH-BJMVGYQFSA-N
Chemical classification
Kingdom: Organic compounds
Super class: BenzenoidsClass: Phenols
Sub class: Benzenediols
Synonymous chemical names:phellinsin a
Chemical structure download
Physicochemical properties
| Property name | Tool | Property value |
|---|
| Molecular weight (g/mol) | RDKit | 358.3 |
| Log P | RDKit | 1.89 |
| Topological polar surface area (Å2) | RDKit | 144.52 |
| Number of hydrogen bond acceptors | RDKit | 7 |
| Number of hydrogen bond donors | RDKit | 5 |
| Number of carbon atoms | RDKit | 18 |
| Number of heavy atoms | RDKit | 26 |
| Number of heteroatoms | RDKit | 8 |
| Number of nitrogen atoms | RDKit | 0 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 2 |
| Stereochemical complexity | RDKit | 0.11 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 16 |
| Number of sp3 hybridized carbon atoms | RDKit | 2 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.11 |
| Shape complexity | RDKit | 0.11 |
| Number of rotatable bonds | SwissADME | 3 |
| 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 | 0 |
| Number of aromatic rings | RDKit | 2 |
| Total number of rings | RDKit | 3 |
| Number of saturated carbocycles | RDKit | 0 |
| Number of saturated heterocycles | RDKit | 1 |
| Number of saturated rings | RDKit | 1 |
| Number of Smallest Set of Smallest Rings (SSSR) | RDKit | 3 |
