Secondary metabolite: Blazeispirol E
Summary
Molecular formula: C25H34O5
SMILES: OCc1c(OC)ccc2c1C=C[C@]1([C@@]32CC[C@@H]1[C@@H]([C@@]1(O3)OC([C@H]([C@H]1O)C)(C)C)C)CInChI: InChI=1S/C25H34O5/c1-14-18-10-12-24(30-25(14)21(27)15(2)22(3,4)29-25)19-7-8-20(28-6)17(13-26)16(19)9-11-23(18,24)5/h7-9,11,14-15,18,21,26-27H,10,12-13H2,1-6H3/t14-,15-,18+,21+,23+,24-,25-/m0/s1InChIKey: ZZLUANSADFHKRE-OFDNLDAYSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Organoheterocyclic compoundsClass: Naphthopyrans
Synonymous chemical names:blazeispirol e
Chemical structure download
Physicochemical properties
| Property name | Tool | Property value |
|---|
| Molecular weight (g/mol) | RDKit | 414.54 |
| Log P | RDKit | 3.99 |
| Topological polar surface area (Å2) | RDKit | 68.15 |
| Number of hydrogen bond acceptors | RDKit | 5 |
| Number of hydrogen bond donors | RDKit | 2 |
| Number of carbon atoms | RDKit | 25 |
| Number of heavy atoms | RDKit | 30 |
| Number of heteroatoms | RDKit | 5 |
| Number of nitrogen atoms | RDKit | 0 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 7 |
| Stereochemical complexity | RDKit | 0.28 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 8 |
| Number of sp3 hybridized carbon atoms | RDKit | 17 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.68 |
| Shape complexity | RDKit | 0.68 |
| Number of rotatable bonds | SwissADME | 2 |
| Number of aliphatic carbocycles | RDKit | 2 |
| Number of aliphatic heterocycles | RDKit | 2 |
| Number of aliphatic rings | RDKit | 4 |
| Number of aromatic carbocycles | RDKit | 1 |
| Number of aromatic heterocycles | RDKit | 0 |
| Number of aromatic rings | RDKit | 1 |
| Total number of rings | RDKit | 5 |
| Number of saturated carbocycles | RDKit | 1 |
| Number of saturated heterocycles | RDKit | 2 |
| Number of saturated rings | RDKit | 3 |
| Number of Smallest Set of Smallest Rings (SSSR) | RDKit | 5 |
