Secondary metabolite: Inoscavin A
Summary
Molecular formula: C25H18O9
SMILES: CC1=CC(=O)C2(O1)C(Oc1c2c(=O)oc(c1)/C=C/c1ccc(c(c1)O)O)c1ccc(c(c1)O)OInChI: InChI=1S/C25H18O9/c1-12-8-21(30)25(34-12)22-20(33-23(25)14-4-7-17(27)19(29)10-14)11-15(32-24(22)31)5-2-13-3-6-16(26)18(28)9-13/h2-11,23,26-29H,1H3/b5-2+InChIKey: ZGKUEJPXTILOCD-GORDUTHDSA-N
Chemical classification
Kingdom: Organic compounds
Super class: BenzenoidsClass: Phenols
Sub class: Benzenediols
Synonymous chemical names:inoscavin a
Chemical structure download
Physicochemical properties
| Property name | Tool | Property value |
|---|
| Molecular weight (g/mol) | RDKit | 462.41 |
| Log P | RDKit | 3.46 |
| Topological polar surface area (Å2) | RDKit | 146.66 |
| Number of hydrogen bond acceptors | RDKit | 9 |
| Number of hydrogen bond donors | RDKit | 4 |
| Number of carbon atoms | RDKit | 25 |
| Number of heavy atoms | RDKit | 34 |
| Number of heteroatoms | RDKit | 9 |
| Number of nitrogen atoms | RDKit | 0 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 2 |
| Stereochemical complexity | RDKit | 0.08 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 22 |
| Number of sp3 hybridized carbon atoms | RDKit | 3 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.12 |
| Shape complexity | RDKit | 0.12 |
| Number of rotatable bonds | SwissADME | 3 |
| Number of aliphatic carbocycles | RDKit | 0 |
| Number of aliphatic heterocycles | RDKit | 2 |
| Number of aliphatic rings | RDKit | 2 |
| Number of aromatic carbocycles | RDKit | 2 |
| Number of aromatic heterocycles | RDKit | 1 |
| Number of aromatic rings | RDKit | 3 |
| Total number of rings | RDKit | 5 |
| 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 | 5 |
