Secondary metabolite: Lepistatin A
Summary
Molecular formula: C15H17ClO3
SMILES: OCC(=C)c1c2CC(C(=O)c2c(c(c1O)Cl)C)(C)CInChI: InChI=1S/C15H17ClO3/c1-7(6-17)10-9-5-15(3,4)14(19)11(9)8(2)12(16)13(10)18/h17-18H,1,5-6H2,2-4H3InChIKey: XYKMIRBEBYTVQN-UHFFFAOYSA-N
Chemical classification
Kingdom: Organic compounds
Super class: BenzenoidsClass: Indanes
Sub class: Indanones
Synonymous chemical names:lepistatin a
Chemical structure download
Physicochemical properties
| Property name | Tool | Property value |
|---|
| Molecular weight (g/mol) | RDKit | 280.75 |
| Log P | RDKit | 3.12 |
| Topological polar surface area (Å2) | RDKit | 57.53 |
| Number of hydrogen bond acceptors | RDKit | 3 |
| Number of hydrogen bond donors | RDKit | 2 |
| Number of carbon atoms | RDKit | 15 |
| Number of heavy atoms | RDKit | 19 |
| 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 | 9 |
| Number of sp3 hybridized carbon atoms | RDKit | 6 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.4 |
| Shape complexity | RDKit | 0.4 |
| Number of rotatable bonds | SwissADME | 2 |
| Number of aliphatic carbocycles | RDKit | 1 |
| Number of aliphatic heterocycles | RDKit | 0 |
| 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 |
