Secondary metabolite: Fomitellanol B
Summary
Molecular formula: C21H22O6
SMILES: CC(O[C@H]1Oc2c3[C@@]1(C)[C@H]1C(=O)C=C(C1=Cc3c(cc2)O)COC(=O)C)CInChI: InChI=1S/C21H22O6/c1-10(2)26-20-21(4)18-13(12(7-16(18)24)9-25-11(3)22)8-14-15(23)5-6-17(27-20)19(14)21/h5-8,10,18,20,23H,9H2,1-4H3/t18-,20+,21-/m1/s1InChIKey: PQWNJFSAYCHZIJ-HLAWJBBLSA-N
Chemical classification
Kingdom: Organic compounds
Super class: BenzenoidsClass: Naphthalenes
Sub class: Naphthols and derivatives
Synonymous chemical names:fomitellanol b
Chemical structure download
Physicochemical properties
| Property name | Tool | Property value |
|---|
| Molecular weight (g/mol) | RDKit | 370.4 |
| Log P | RDKit | 2.88 |
| Topological polar surface area (Å2) | RDKit | 82.06 |
| Number of hydrogen bond acceptors | RDKit | 6 |
| Number of hydrogen bond donors | RDKit | 1 |
| Number of carbon atoms | RDKit | 21 |
| Number of heavy atoms | RDKit | 27 |
| Number of heteroatoms | RDKit | 6 |
| Number of nitrogen atoms | RDKit | 0 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 3 |
| Stereochemical complexity | RDKit | 0.14 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 12 |
| Number of sp3 hybridized carbon atoms | RDKit | 9 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.43 |
| Shape complexity | RDKit | 0.43 |
| Number of rotatable bonds | SwissADME | 5 |
| Number of aliphatic carbocycles | RDKit | 2 |
| Number of aliphatic heterocycles | RDKit | 1 |
| Number of aliphatic rings | RDKit | 3 |
| Number of aromatic carbocycles | RDKit | 1 |
| Number of aromatic heterocycles | RDKit | 0 |
| Number of aromatic rings | RDKit | 1 |
| Total number of rings | RDKit | 4 |
| 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 | 4 |
