Secondary metabolite: Phelligridin G
Summary
Molecular formula: C32H18O12
SMILES: Oc1cc2c(cc1O)C=C(C12OC(=CC1=O)/C=C/c1ccc(c(c1)O)O)c1oc(=O)c2c(c1)oc(=O)c1c2cc(O)c(c1)OInChI: InChI=1S/C32H18O12/c33-20-4-2-13(5-21(20)34)1-3-15-8-28(39)32(44-15)18-11-25(38)22(35)7-14(18)6-19(32)26-12-27-29(31(41)42-26)16-9-23(36)24(37)10-17(16)30(40)43-27/h1-12,33-38H/b3-1+InChIKey: FNYDGJUOSXPBRL-HNQUOIGGSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Phenylpropanoids and polyketidesClass: Isocoumarins and derivatives
Synonymous chemical names:phelligridin g
Chemical structure download
Physicochemical properties
| Property name | Tool | Property value |
|---|
| Molecular weight (g/mol) | RDKit | 594.48 |
| Log P | RDKit | 4.08 |
| Topological polar surface area (Å2) | RDKit | 208.1 |
| Number of hydrogen bond acceptors | RDKit | 12 |
| Number of hydrogen bond donors | RDKit | 6 |
| Number of carbon atoms | RDKit | 32 |
| Number of heavy atoms | RDKit | 44 |
| 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 | 0.03 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 31 |
| Number of sp3 hybridized carbon atoms | RDKit | 1 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.03 |
| Shape complexity | RDKit | 0.03 |
| Number of rotatable bonds | SwissADME | 3 |
| Number of aliphatic carbocycles | RDKit | 1 |
| Number of aliphatic heterocycles | RDKit | 1 |
| Number of aliphatic rings | RDKit | 2 |
| Number of aromatic carbocycles | RDKit | 3 |
| Number of aromatic heterocycles | RDKit | 2 |
| Number of aromatic rings | RDKit | 5 |
| Total number of rings | RDKit | 7 |
| 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 | 7 |
