Secondary metabolite: Flavidulol D
Summary
Molecular formula: C35H56O3
SMILES: CCCCCCCCCCCCCCCCCC(=O)Oc1ccc(c2c1C/C(=CCC/C(=CC2)/C)/C)OCInChI: InChI=1S/C35H56O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-35(36)38-34-27-26-33(37-4)31-25-24-29(2)21-20-22-30(3)28-32(31)34/h22,24,26-27H,5-21,23,25,28H2,1-4H3/b29-24-,30-22-InChIKey: KEQNDOBNCIQHAL-QFMQDTALSA-N
Chemical classification
Kingdom: Organic compounds
Super class: BenzenoidsClass: Phenol ethers
Sub class: Anisoles
Synonymous chemical names:flavidulol d
Chemical structure download
Physicochemical properties
| Property name | Tool | Property value |
|---|
| Molecular weight (g/mol) | RDKit | 524.83 |
| Log P | RDKit | 10.63 |
| Topological polar surface area (Å2) | RDKit | 35.53 |
| Number of hydrogen bond acceptors | RDKit | 3 |
| Number of hydrogen bond donors | RDKit | 0 |
| Number of carbon atoms | RDKit | 35 |
| Number of heavy atoms | RDKit | 38 |
| Number of heteroatoms | RDKit | 3 |
| 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 | 11 |
| Number of sp3 hybridized carbon atoms | RDKit | 24 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.69 |
| Shape complexity | RDKit | 0.69 |
| Number of rotatable bonds | SwissADME | 19 |
| 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 |
