Secondary metabolite: Laetirobin
Summary
Molecular formula: C44H32O12
SMILES: CC(=O)c1cc2c(cc1O)OC1=C(CCC(C21)(c1cc2c(o1)cc(c(c2)C(=O)C)O)c1cc2c(o1)cc(c(c2)C(=O)C)O)c1cc2c(o1)cc(c(c2)C(=O)C)OInChI: InChI=1S/C44H32O12/c1-18(45)26-7-22-10-38(53-35(22)14-31(26)49)25-5-6-44(40-11-23-8-27(19(2)46)32(50)15-36(23)54-40,41-12-24-9-28(20(3)47)33(51)16-37(24)55-41)42-30-13-29(21(4)48)34(52)17-39(30)56-43(25)42/h7-17,42,49-52H,5-6H2,1-4H3InChIKey: SGSHORQVHJQLLG-UHFFFAOYSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Organoheterocyclic compoundsClass: Benzofurans
Synonymous chemical names:laetirobin
Chemical structure download
Physicochemical properties
| Property name | Tool | Property value |
|---|
| Molecular weight (g/mol) | RDKit | 752.73 |
| Log P | RDKit | 9.23 |
| Topological polar surface area (Å2) | RDKit | 197.85 |
| Number of hydrogen bond acceptors | RDKit | 12 |
| Number of hydrogen bond donors | RDKit | 4 |
| Number of carbon atoms | RDKit | 44 |
| Number of heavy atoms | RDKit | 56 |
| Number of heteroatoms | RDKit | 12 |
| Number of nitrogen atoms | RDKit | 0 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 1 |
| Stereochemical complexity | RDKit | 0.02 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 36 |
| Number of sp3 hybridized carbon atoms | RDKit | 8 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.18 |
| Shape complexity | RDKit | 0.18 |
| Number of rotatable bonds | SwissADME | 7 |
| Number of aliphatic carbocycles | RDKit | 1 |
| Number of aliphatic heterocycles | RDKit | 1 |
| Number of aliphatic rings | RDKit | 2 |
| Number of aromatic carbocycles | RDKit | 4 |
| Number of aromatic heterocycles | RDKit | 3 |
| Number of aromatic rings | RDKit | 7 |
| Total number of rings | RDKit | 9 |
| 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 | 9 |
