Secondary metabolite: Sterenin H
Summary
Molecular formula: C22H26O7
SMILES: COCc1c(CO)cc(c(c1O)CC=C(C)C)OC(=O)c1c(C)cc(cc1O)OInChI: InChI=1S/C22H26O7/c1-12(2)5-6-16-19(8-14(10-23)17(11-28-4)21(16)26)29-22(27)20-13(3)7-15(24)9-18(20)25/h5,7-9,23-26H,6,10-11H2,1-4H3InChIKey: QBAPFNYOABZILN-UHFFFAOYSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Phenylpropanoids and polyketidesClass: Depsides and depsidones
Synonymous chemical names:sterenin h
Chemical structure download
Physicochemical properties
| Property name | Tool | Property value |
|---|
| Molecular weight (g/mol) | RDKit | 402.44 |
| Log P | RDKit | 3.48 |
| Topological polar surface area (Å2) | RDKit | 116.45 |
| Number of hydrogen bond acceptors | RDKit | 7 |
| Number of hydrogen bond donors | RDKit | 4 |
| Number of carbon atoms | RDKit | 22 |
| Number of heavy atoms | RDKit | 29 |
| Number of heteroatoms | RDKit | 7 |
| Number of nitrogen atoms | RDKit | 0 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 0 |
| Stereochemical complexity | RDKit | 0 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 15 |
| Number of sp3 hybridized carbon atoms | RDKit | 7 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.32 |
| Shape complexity | RDKit | 0.32 |
| Number of rotatable bonds | SwissADME | 8 |
| Number of aliphatic carbocycles | RDKit | 0 |
| Number of aliphatic heterocycles | RDKit | 0 |
| Number of aliphatic rings | RDKit | 0 |
| Number of aromatic carbocycles | RDKit | 2 |
| Number of aromatic heterocycles | RDKit | 0 |
| Number of aromatic rings | RDKit | 2 |
| 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 |
