Secondary metabolite: Epicorazine A
Summary
Molecular formula: C18H16N2O6S2
SMILES: O[C@@H]1C=CC(=O)[C@H]2[C@@H]1N1C(=O)[C@@]34SS[C@@]1(C2)C(=O)N4[C@H]1[C@@H](C3)C(=O)C=C[C@@H]1OInChI: InChI=1S/C18H16N2O6S2/c21-9-1-3-11(23)13-7(9)5-17-15(25)20-14-8(10(22)2-4-12(14)24)6-18(20,28-27-17)16(26)19(13)17/h1-4,7-8,11-14,23-24H,5-6H2/t7-,8-,11-,12+,13-,14-,17-,18-/m0/s1InChIKey: RCODXLGTKJXDNC-ZSWOQMQUSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Organoheterocyclic compoundsClass: Diazinanes
Sub class: Piperazines
Synonymous chemical names:epicorazine a
Chemical structure download
Physicochemical properties
| Property name | Tool | Property value |
|---|
| Molecular weight (g/mol) | RDKit | 420.47 |
| Log P | RDKit | -0.78 |
| Topological polar surface area (Å2) | RDKit | 115.22 |
| Number of hydrogen bond acceptors | RDKit | 8 |
| Number of hydrogen bond donors | RDKit | 2 |
| Number of carbon atoms | RDKit | 18 |
| Number of heavy atoms | RDKit | 28 |
| Number of heteroatoms | RDKit | 10 |
| Number of nitrogen atoms | RDKit | 2 |
| Number of sulfur atoms | RDKit | 2 |
| Number of chiral carbon atoms | RDKit | 8 |
| Stereochemical complexity | RDKit | 0.44 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 8 |
| Number of sp3 hybridized carbon atoms | RDKit | 10 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.56 |
| Shape complexity | RDKit | 0.56 |
| Number of rotatable bonds | SwissADME | 0 |
| Number of aliphatic carbocycles | RDKit | 2 |
| Number of aliphatic heterocycles | RDKit | 5 |
| Number of aliphatic rings | RDKit | 7 |
| Number of aromatic carbocycles | RDKit | 0 |
| Number of aromatic heterocycles | RDKit | 0 |
| Number of aromatic rings | RDKit | 0 |
| Total number of rings | RDKit | 7 |
| Number of saturated carbocycles | RDKit | 0 |
| Number of saturated heterocycles | RDKit | 5 |
| Number of saturated rings | RDKit | 5 |
| Number of Smallest Set of Smallest Rings (SSSR) | RDKit | 7 |
