Roquefortine E

Base Information

• Chemical Name: Roquefortine E
• CAS No.: 871982-52-4
• Molecular Formula: C27H31N5O2
• Molecular Weight: 457.575
• Hs Code.: 29419000
• DSSTox Substance ID: DTXSID401017682
• Nikkaji Number: J2.263.486K
• Wikidata: Q77500802
• Metabolomics Workbench ID: 108138
• ChEMBL ID: CHEMBL464949
• Mol file: 871982-52-4.mol

Synonyms:roquefortine E

Chemical Property of Roquefortine E

Chemical Property:

• PSA: 90.12000
• LogP: 4.25140
• XLogP3: 5
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 457.24777525
• Heavy Atom Count: 34
• Complexity: 939

Purity/Quality:

99% ^*data from raw suppliers

Roquefortine E ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)(C=C)C1=C(N=CN1)C=C2C(=O)N3C(CC4(C3NC5=CC=CC=C54)C(C)(C)C=C)C(=O)N2
• Isomeric SMILES: CC(C)(C=C)C1=C(N=CN1)/C=C/2\C(=O)N3[C@@H](C[C@@]4([C@H]3NC5=CC=CC=C54)C(C)(C)C=C)C(=O)N2
• Uses: Roquefortine E is an analogue of Roquefortine C, containing an additional isoprenyl unit on the imidazole similar to phenylhistin, a recently described antimitotic agent. Roquefortine E is a selective, albeit weakly active, antitumour agent. Roquefortine E is an analog of Roquefortine C and antimitotic agent. Naturally occuring diketopiperazine antibacterial compound isolated from Australian soil isolate of the ascomycete G. reesii.