Secondary metabolite: (+)-Applanatumol Q
Summary
Molecular formula: C17H22O7
SMILES: OCC([C@@H]1CC[C@](O1)(CC(=O)c1cc(O)ccc1O)C(=O)OC)CInChI: InChI=1S/C17H22O7/c1-10(9-18)15-5-6-17(24-15,16(22)23-2)8-14(21)12-7-11(19)3-4-13(12)20/h3-4,7,10,15,18-20H,5-6,8-9H2,1-2H3/t10?,15-,17-/m0/s1InChIKey: LSZVUGCMASOQBS-MEGFBMHJSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Organic oxygen compoundsClass: Organooxygen compounds
Sub class: Carbonyl compounds
Synonymous chemical names:(+)-applanatumol q
Chemical structure download
Physicochemical properties
| Property name | Tool | Property value |
|---|
| Molecular weight (g/mol) | RDKit | 338.36 |
| Log P | RDKit | 1.39 |
| Topological polar surface area (Å2) | RDKit | 113.29 |
| Number of hydrogen bond acceptors | RDKit | 7 |
| Number of hydrogen bond donors | RDKit | 3 |
| Number of carbon atoms | RDKit | 17 |
| Number of heavy atoms | RDKit | 24 |
| Number of heteroatoms | RDKit | 7 |
| Number of nitrogen atoms | RDKit | 0 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 3 |
| Stereochemical complexity | RDKit | 0.18 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 8 |
| Number of sp3 hybridized carbon atoms | RDKit | 9 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.53 |
| Shape complexity | RDKit | 0.53 |
| Number of rotatable bonds | SwissADME | 7 |
| Number of aliphatic carbocycles | RDKit | 0 |
| Number of aliphatic heterocycles | RDKit | 1 |
| 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 | 1 |
| Number of saturated rings | RDKit | 1 |
| Number of Smallest Set of Smallest Rings (SSSR) | RDKit | 2 |
