Azadirone
Grundinformationen
- CAS
25279-67-8- Standard-SMILES
CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3c3ccoc3)[C@@]21C- InChIKey
XXIKKMLIDXLAIK-RFKFVWFBSA-N- Summenformel
- C28H36O4
- Durchschnittliche Molmasse
- 436,6 g/mol
- Monoisotopische Masse
- 436,26135963
Überblick
Azadirone is a tetracyclic triterpenoid that is 4,4,8-trimethylandrosta-1,14-diene substituted by an oxo group at position 3, an acetoxy group at position 7 and a furan-3-yl group at position 17. Isolated from Azadirachta indica, it exhibits antiplasmodial and antineoplastic activities. It has a role as an antineoplastic agent, an antiplasmodial drug and a plant metabolite. It is a member of furans, a tetracyclic triterpenoid, a cyclic terpene ketone, a limonoid and an acetate ester.
Namen und Bezeichner
- Bevorzugter Name
- Azadirone
- IUPAC
- [(5R,7R,8R,9R,10R,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
Namen und Synonyme
Azadirone25279-67-8CHEBI:76293DTXSID501036746((5R,7R,8R,9R,10R,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta(a)phenanthren-7-yl) acetate[(5R,7R,8R,9R,10R,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetateRefChem:115928DTXCID701520836SCHEMBL2145948CHEMBL1215753GLXC-04069Q27145858
Weitere Namen anzeigen
(5alpha,7alpha,13alpha,17alpha)-17-(furan-3-yl)-4,4,8-trimethyl-3-oxoandrosta-1,14-dien-7-yl acetate(5alpha,7alpha,13alpha,17alpha)-7-(acetyloxy)-21,23-epoxy-4,4,8-trimethyl-24- norchola-1,14,20,22-tetraen-3-one
Datenbank-Bezeichner
- CAS
25279-67-8- PubChem CID
- 10906239
- DTXSID
DTXSID501036746- ChEMBL
CHEMBL1215753- ChEBI
CHEBI:76293- Nikkaji
- J17.032A
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 5,7
- Polarare Oberfläche (TPSA)
- 56,5 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 32
- Formalladung
- 0
- Komplexität
- 899
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