rel-Isocyclopenine
Grundinformationen
- CAS
19553-26-5- Standard-SMILES
CN1C(=O)c2ccccc2NC(=O)[C@]12O[C@H]2c1ccccc1- InChIKey
APLKWZASYUZSBL-YOEHRIQHSA-N- Summenformel
- C17H14N2O3
- Durchschnittliche Molmasse
- 294,3 g/mol
- Monoisotopische Masse
- 294,10044231
Namen und Bezeichner
- Bevorzugter Name
- rel-Isocyclopenine
- IUPAC
- (3S,3'S)-4-methyl-3'-phenylspiro[1H-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione
- Englischer Name
- Cyclopenin
- Summenformel
- C17H14N2O3
- Molmasse
- 294.31
Namen und Synonyme
rel-Isocyclopenine19553-26-5(3S,3'S)-4-Methyl-3'-phenylspiro[1H-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione(A+/-)-IsocyclopeninDTXSID501350130HY-113626ADA-62595CS-0255406NS00097377(-)(rel 3R,3S)-4-methyl-3-phenyl-1H-spiro[benzo[e][1,4]diazepin-3,2-oxirane]-2,5-dione(±)-Cyclopenin)-Isocyclopenin
Weitere Namen anzeigen
)-IsocyclopenineCyclopenin, AChE inhibitorSpiro[3H-1,4-benzodiazepine-3,2'-oxirane]-2,5(1H,4H)-dione, 4-methyl-3'-phenyl-, (2'R,3'R)-rel-
Datenbank-Bezeichner
- CAS
19553-26-5- PubChem CID
- 92246598
- DTXSID
DTXSID501350130
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,5
- Polarare Oberfläche (TPSA)
- 61,9 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 22
- Formalladung
- 0
- Komplexität
- 488
Physikochemische Eigenschaften
- Siedepunkt
- 572.5 · 572.5±50.0 °C(Predicted)
- Dichte
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- pka
- 12.92 · 12.92±0.40(Predicted)
- Aggregatzustand
- powder
- Farbe
- White to slightly pink
Chemie und Industrie
Anwendungen
VerwendenCyclopenin is one of an unusual family of benzodiazepine metabolites produced by a number of Penicillium species. Often mistakenly referred to as a mycotoxin, cyclopenin shows little toxicity against mammalian cells, bacteria or fungi in vitro. Cyclopenin is an intermediate in the biosynthesis of 3-O-methyl viridicatin, a strong inhibitor of TNFα-induced replication HIV. Lack of availability has hitherto restricted a more intensive investigation of this interesting metabolite.
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