Secondary metabolite: Ganoderic acid S
Summary
Molecular formula: C30H44O3
SMILES: C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)CC/C=C(/C(=O)O)CInChI: InChI=1S/C30H44O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10-11,14,19,21,24H,8-9,12-13,15-18H2,1-7H3,(H,32,33)/b20-10+/t19-,21-,24+,28-,29-,30+/m1/s1InChIKey: AQUHIKXTCOSRFY-YAMUFALGSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Lipids and lipid-like moleculesClass: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names:ganoderic acid s, ganoderic acid s1, ganoderic acid sz
Chemical structure download

Physicochemical properties
Property name | Tool | Property value |
---|
Molecular weight (g/mol) | RDKit | 452.68 |
Log P | RDKit | 7.53 |
Topological polar surface area (Å2) | RDKit | 54.37 |
Number of hydrogen bond acceptors | RDKit | 2 |
Number of hydrogen bond donors | RDKit | 1 |
Number of carbon atoms | RDKit | 30 |
Number of heavy atoms | RDKit | 33 |
Number of heteroatoms | RDKit | 3 |
Number of nitrogen atoms | RDKit | 0 |
Number of sulfur atoms | RDKit | 0 |
Number of chiral carbon atoms | RDKit | 6 |
Stereochemical complexity | RDKit | 0.2 |
Number of sp hybridized carbon atoms | RDKit | 0 |
Number of sp2 hybridized carbon atoms | RDKit | 8 |
Number of sp3 hybridized carbon atoms | RDKit | 22 |
Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.73 |
Shape complexity | RDKit | 0.73 |
Number of rotatable bonds | SwissADME | 5 |
Number of aliphatic carbocycles | RDKit | 4 |
Number of aliphatic heterocycles | RDKit | 0 |
Number of aliphatic rings | RDKit | 4 |
Number of aromatic carbocycles | RDKit | 0 |
Number of aromatic heterocycles | RDKit | 0 |
Number of aromatic rings | RDKit | 0 |
Total number of rings | RDKit | 4 |
Number of saturated carbocycles | RDKit | 2 |
Number of saturated heterocycles | RDKit | 0 |
Number of saturated rings | RDKit | 2 |
Number of Smallest Set of Smallest Rings (SSSR) | RDKit | 4 |