Secondary metabolite: Sterenin I
Summary
Molecular formula: C26H32O10
SMILES: OCc1cc(OC(=O)c2c(C)cc(cc2O)O)c(c(c1COCC(COC(=O)C)O)O)CC=C(C)CInChI: InChI=1S/C26H32O10/c1-14(2)5-6-20-23(36-26(33)24-15(3)7-18(29)9-22(24)31)8-17(10-27)21(25(20)32)13-34-11-19(30)12-35-16(4)28/h5,7-9,19,27,29-32H,6,10-13H2,1-4H3InChIKey: MPUDXKXLMMLLDZ-UHFFFAOYSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Phenylpropanoids and polyketidesClass: Depsides and depsidones
Synonymous chemical names:sterenin i
Chemical structure download
Physicochemical properties
| Property name | Tool | Property value |
|---|
| Molecular weight (g/mol) | RDKit | 504.53 |
| Log P | RDKit | 2.77 |
| Topological polar surface area (Å2) | RDKit | 162.98 |
| Number of hydrogen bond acceptors | RDKit | 10 |
| Number of hydrogen bond donors | RDKit | 5 |
| Number of carbon atoms | RDKit | 26 |
| Number of heavy atoms | RDKit | 36 |
| Number of heteroatoms | RDKit | 10 |
| 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 | 16 |
| Number of sp3 hybridized carbon atoms | RDKit | 10 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.38 |
| Shape complexity | RDKit | 0.38 |
| Number of rotatable bonds | SwissADME | 13 |
| 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 |
