Secondary metabolite: Hericenone G
Summary
Molecular formula: C37H58O6
SMILES: CCCCCCCCCCCCCCCCCC(=O)OCc1cc(OC)c2c(c1C=O)OC(CC2)(C)CC(=O)C=C(C)CInChI: InChI=1S/C37H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35(40)42-28-30-25-34(41-5)32-22-23-37(4,26-31(39)24-29(2)3)43-36(32)33(30)27-38/h24-25,27H,6-23,26,28H2,1-5H3InChIKey: GGXBOOLRGQUWIV-UHFFFAOYSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Organoheterocyclic compoundsClass: Benzopyrans
Sub class: 1-benzopyrans
Synonymous chemical names:hericenone g
Chemical structure download
Physicochemical properties
| Property name | Tool | Property value |
|---|
| Molecular weight (g/mol) | RDKit | 598.87 |
| Log P | RDKit | 9.82 |
| Topological polar surface area (Å2) | RDKit | 78.9 |
| Number of hydrogen bond acceptors | RDKit | 6 |
| Number of hydrogen bond donors | RDKit | 0 |
| Number of carbon atoms | RDKit | 37 |
| Number of heavy atoms | RDKit | 43 |
| 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 | 0.03 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 11 |
| Number of sp3 hybridized carbon atoms | RDKit | 26 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.7 |
| Shape complexity | RDKit | 0.7 |
| Number of rotatable bonds | SwissADME | 24 |
| 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 |
