Secondary metabolite: Suillin
Summary
Molecular formula: C28H40O4
SMILES: C/C(=CCC/C(=C/Cc1c(ccc(c1O)O)OC(=O)C)/C)/CC/C=C(/CCC=C(C)C)CInChI: InChI=1S/C28H40O4/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-27(32-24(6)29)19-18-26(30)28(25)31/h10,12,14,16,18-19,30-31H,7-9,11,13,15,17H2,1-6H3/b21-12+,22-14+,23-16+InChIKey: TVYGOMSIBBSIKO-MLAGYPMBSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Lipids and lipid-like moleculesClass: Prenol lipids
Sub class: Diterpenoids
Synonymous chemical names:suillin
Chemical structure download
Physicochemical properties
| Property name | Tool | Property value |
|---|
| Molecular weight (g/mol) | RDKit | 440.62 |
| Log P | RDKit | 7.71 |
| Topological polar surface area (Å2) | RDKit | 66.76 |
| Number of hydrogen bond acceptors | RDKit | 4 |
| Number of hydrogen bond donors | RDKit | 2 |
| Number of carbon atoms | RDKit | 28 |
| Number of heavy atoms | RDKit | 32 |
| Number of heteroatoms | RDKit | 4 |
| 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 | 13 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.46 |
| Shape complexity | RDKit | 0.46 |
| 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 | 1 |
| Number of aromatic heterocycles | RDKit | 0 |
| Number of aromatic rings | RDKit | 1 |
| Total number of rings | RDKit | 1 |
| 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 | 1 |
