Secondary metabolite: Coprinol
Summary
Molecular formula: C15H22O2
SMILES: OCCc1c(C)c2CC(Cc2c(c1C)O)(C)CInChI: InChI=1S/C15H22O2/c1-9-11(5-6-16)10(2)14(17)13-8-15(3,4)7-12(9)13/h16-17H,5-8H2,1-4H3InChIKey: GCMUHPCLXBXQDH-UHFFFAOYSA-N
Chemical classification
Kingdom: Organic compounds
Super class: BenzenoidsClass: Indanes
Synonymous chemical names:coprinol
Chemical structure download
Physicochemical properties
| Property name | Tool | Property value |
|---|
| Molecular weight (g/mol) | RDKit | 234.34 |
| Log P | RDKit | 2.67 |
| Topological polar surface area (Å2) | RDKit | 40.46 |
| Number of hydrogen bond acceptors | RDKit | 2 |
| Number of hydrogen bond donors | RDKit | 2 |
| Number of carbon atoms | RDKit | 15 |
| Number of heavy atoms | RDKit | 17 |
| Number of heteroatoms | RDKit | 2 |
| 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 | 6 |
| Number of sp3 hybridized carbon atoms | RDKit | 9 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.6 |
| Shape complexity | RDKit | 0.6 |
| 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 |
