Secondary metabolite: Spiroapplanatumine A
Summary
Molecular formula: C16H14O7
SMILES: OC(=O)[C@@H]1CCC=C(C[C@@]21Oc1c(C2=O)cc(cc1)O)C(=O)OInChI: InChI=1S/C16H14O7/c17-9-4-5-12-10(6-9)13(18)16(23-12)7-8(14(19)20)2-1-3-11(16)15(21)22/h2,4-6,11,17H,1,3,7H2,(H,19,20)(H,21,22)/t11-,16-/m0/s1InChIKey: HNBGJFRBRDXXKU-ZBEGNZNMSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Organoheterocyclic compoundsClass: Benzofurans
Synonymous chemical names:spiroapplanatumine a
Chemical structure download
Physicochemical properties
| Property name | Tool | Property value |
|---|
| Molecular weight (g/mol) | RDKit | 318.28 |
| Log P | RDKit | 1.6 |
| Topological polar surface area (Å2) | RDKit | 121.13 |
| Number of hydrogen bond acceptors | RDKit | 5 |
| Number of hydrogen bond donors | RDKit | 3 |
| Number of carbon atoms | RDKit | 16 |
| Number of heavy atoms | RDKit | 23 |
| Number of heteroatoms | RDKit | 7 |
| Number of nitrogen atoms | RDKit | 0 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 2 |
| Stereochemical complexity | RDKit | 0.12 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 11 |
| Number of sp3 hybridized carbon atoms | RDKit | 5 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.31 |
| Shape complexity | RDKit | 0.31 |
| Number of rotatable bonds | SwissADME | 2 |
| Number of aliphatic carbocycles | RDKit | 1 |
| Number of aliphatic heterocycles | RDKit | 1 |
| Number of aliphatic rings | RDKit | 2 |
| Number of aromatic carbocycles | RDKit | 1 |
| Number of aromatic heterocycles | RDKit | 0 |
| Number of aromatic rings | RDKit | 1 |
| Total number of rings | RDKit | 3 |
| 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 | 3 |
