Secondary metabolite: (-)-Ganoapplanin
Summary
Molecular formula: C24H20O10
SMILES: CO[C@H]1O[C@]2(Oc3ccc(c4c3c3c2c(O)ccc3oc4=O)O)C[C@]23[C@@]1(COC3=O)[C@@H](O)CC2InChI: InChI=1S/C24H20O10/c1-30-21-23-9-31-20(29)22(23,7-6-14(23)27)8-24(34-21)18-11(26)3-4-12-17(18)16-13(33-24)5-2-10(25)15(16)19(28)32-12/h2-5,14,21,25-27H,6-9H2,1H3/t14-,21-,22+,23-,24+/m0/s1InChIKey: ALBCWJCDEWHIEL-AUGCJBFRSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Phenylpropanoids and polyketidesClass: Coumarins and derivatives
Synonymous chemical names:(-)-ganoapplanin
Chemical structure download
Physicochemical properties
| Property name | Tool | Property value |
|---|
| Molecular weight (g/mol) | RDKit | 468.41 |
| Log P | RDKit | 1.98 |
| Topological polar surface area (Å2) | RDKit | 144.89 |
| Number of hydrogen bond acceptors | RDKit | 10 |
| Number of hydrogen bond donors | RDKit | 3 |
| Number of carbon atoms | RDKit | 24 |
| Number of heavy atoms | RDKit | 34 |
| Number of heteroatoms | RDKit | 10 |
| Number of nitrogen atoms | RDKit | 0 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 5 |
| Stereochemical complexity | RDKit | 0.21 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 14 |
| Number of sp3 hybridized carbon atoms | RDKit | 10 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.42 |
| Shape complexity | RDKit | 0.42 |
| Number of rotatable bonds | SwissADME | 1 |
| Number of aliphatic carbocycles | RDKit | 1 |
| Number of aliphatic heterocycles | RDKit | 3 |
| Number of aliphatic rings | RDKit | 4 |
| Number of aromatic carbocycles | RDKit | 2 |
| Number of aromatic heterocycles | RDKit | 1 |
| Number of aromatic rings | RDKit | 3 |
| Total number of rings | RDKit | 7 |
| 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 | 7 |
