17-Defurano-17-oxosalannin
Grundinformationen
- CAS
1281766-71-9- Standard-SMILES
C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@H]3[C@H]4O[C@@H]5CC(=O)C(C)=C5[C@@]4(C)[C@H](CC(=O)OC)[C@]1(C)[C@@H]32- InChIKey
LGQIDAUSKKGKHE-RYKSROFQSA-N- Summenformel
- C30H40O9
- Durchschnittliche Molmasse
- 544,6 g/mol
- Monoisotopische Masse
- 544,26723285
Überblick
17-defurano-17-oxosalannin is a limonoid that is salannin in which the furanyl group at position 17 is replaced by an oxo group. Isolated from Azadirachta indica, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent. It is a methyl ester, a cyclic terpene ketone, an organic heteropentacyclic compound, a limonoid, an acetate ester and an enone. It is functionally related to a salannin and a tiglic acid.
Namen und Bezeichner
- Bevorzugter Name
- 17-Defurano-17-oxosalannin
- IUPAC
- [(1R,2S,4R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-6-oxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate
Namen und Synonyme
17-Defurano-17-oxosalanninCHEBI:67312(2aR,3R,5S,5aR,6R,6aR,9aR,10aS,10bR,10cR)-3-(acetyloxy)-6-(2-methoxy-2-oxoethyl)-2a,5a,6a,7-tetramethyl-8-oxo-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-2H,3H-cyclopenta[d]naphtho[2,3-b:1,8-b'c']difuran-5-yl (2E)-2-methylbut-2-enoate((1R,2S,4R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-6-oxo-3,17-dioxapentacyclo(9.6.1.02,9.04,8.015,18)octadec-7-en-12-yl) (E)-2-methylbut-2-enoate(2aR,3R,5S,5aR,6R,6aR,9aR,10aS,10bR,10cR)-3-(acetyloxy)-6-(2-methoxy-2-oxoethyl)-2a,5a,6a,7-tetramethyl-8-oxo-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-2H,3H-cyclopenta(d)naphtho(2,3-b:1,8-b'c')difuran-5-yl (2E)-2-methylbut-2-enoate[(1R,2S,4R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-6-oxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoateRefChem:79163DTXSID6013788341281766-71-9Q27135768Methyl (2aR,3R,5S,5aR,6R,6aR,9aR,10aS,10bR,10cR)-3-(acetyloxy)-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-2a,5a,6a,7-tetramethyl-5-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-8-oxo-2H,3H-cyclopenta[da(2)]naphtho[1,8-bc:2,3-ba(2)]difuran-6-acetate
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,7
- Polarare Oberfläche (TPSA)
- 114 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 9
- Frei drehbare Bindungen
- 8
- Schwere Atome
- 39
- Formalladung
- 0
- Komplexität
- 1.180
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