Purpactin A
Grundinformationen
- CAS
133806-59-4- Standard-SMILES
COc1c([C@H](CC(C)C)OC(C)=O)ccc2c1C(=O)OCc1cc(C)cc(O)c1O2- InChIKey
NUYFKDBCHFKOBT-IBGZPJMESA-N- Summenformel
- C23H26O7
- Durchschnittliche Molmasse
- 414,4 g/mol
- Monoisotopische Masse
- 414,16785316
Überblick
AS-186b is a dibenzodioxocine that is the 1'-O-acetyl derivative of penicillide. It is isolated from Penicillium purpurogenum and acts as an acyl-CoA:cholesterol acyltransferase inhibitor. It has a role as an antimicrobial agent, an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor and a Penicillium metabolite. It is a lactone, a member of phenols, an aromatic ether, an acetate ester and a dibenzodioxocine. It is functionally related to an AS-186a.
Namen und Bezeichner
- Bevorzugter Name
- Purpactin A
- IUPAC
- [(1S)-1-(6-hydroxy-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)-3-methylbutyl] acetate
- Englischer Name
- purpactin A
- Summenformel
- C23H26O7
- Molmasse
- 414.45
Namen und Synonyme
Purpactin A((1S)-1-(6-hydroxy-1-methoxy-8-methyl-12-oxo-10H-benzo(b)(1,5)benzodioxocin-2-yl)-3-methylbutyl) acetate[(1S)-1-(6-hydroxy-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)-3-methylbutyl] acetateRefChem:9302893-1'-acetoxy-11-hydroxy-4-methoxy-9-methyl-3'-methylbutyl-5H,7H-dibenzo(b,g)-1,5-dioxocin-5-one133806-59-43-(1'-acetoxy-3'-methylbutyl)-11-hydroxy-4-methoxy-9-methyl-5H,7H-dibenzo(c,f)(1,5)-dioxocin-5-one1'-O-acetylpenicillideAS-186bCHEMBL116226(1S)-1-(11-hydroxy-4-methoxy-9-methyl-5-oxo-5H,7H-dibenzo[b,g][1,5]dioxocin-3-yl)-3-methylbutyl acetateorb1990864
Weitere Namen anzeigen
purpactins A5H,7H-Dibenzo[b,g][1,5]dioxocin-5-one, 3-[(1S)-1-(acetyloxy)-3-methylbutyl]-11-hydroxy-4-methoxy-9-methyl-Acetic acid 1-(4-acetyl-11-hydroxy-9-methyl-5-oxo-5H,7H-dibenzo[b,g][1,5]dioxocin-3-yl)-3-methylbutyl ester
SCHEMBL30454744CHEBI:65444BDBM50281511Q27133890Acetic acid (S)-1-(11-hydroxy-4-methoxy-9-methyl-5-oxo-5H,7H-6,12-dioxa-dibenzo[a,d]cycloocten-3-yl)-3-methyl-butyl ester
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4,3
- Polarare Oberfläche (TPSA)
- 91,3 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 7
- Frei drehbare Bindungen
- 6
- Schwere Atome
- 30
- Formalladung
- 0
- Komplexität
- 606
Physikochemische Eigenschaften
- Siedepunkt
- 601.6 · 601.6±55.0 °C(Predicted)
- Dichte
- 1.223 · 1.223±0.06 g/cm3(Predicted)
- pka
- 8.56 · 8.56±0.20(Predicted)
Chemie und Industrie
Ergänzende Hinweise
DefinitionChEBI: A dibenzodioxocine that is the 1'-O-acetyl derivative of penicillide. It is isolated from Penicillium purpurogenum and acts as an acyl-CoA:cholesterol acyltransferase inhibitor.
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