7-Acetyl-16,17-dehydro-16-hydroxyneotrichilenone
Grundinformationen
- CAS
19891-71-5- 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(c4ccoc4)=C(O)C(=O)[C@H]3[C@@]21C- InChIKey
PZGKVFBYHBRVQU-XUODMKIHSA-N- Summenformel
- C28H34O6
- Durchschnittliche Molmasse
- 466,6 g/mol
- Monoisotopische Masse
- 466,2355388
Überblick
7-acetyl-16,17-dehydro-16-hydroxyneotrichilenone is a limonoid that is 4,4,8-trimethylandrosta-1,16-diene substituted by a furan-3-yl group at position 17, oxo groups at positions 3 and 15, a hydroxy group at position 16 and an acetoxy group at position 7. It has been isolated from Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is a member of furans, a tetracyclic triterpenoid, an enol, a cyclic terpene ketone, a limonoid and an acetate ester.
Namen und Bezeichner
- Bevorzugter Name
- 7-Acetyl-16,17-dehydro-16-hydroxyneotrichilenone
- IUPAC
- [(5R,7R,8R,9R,10R,13R,14R)-17-(furan-3-yl)-16-hydroxy-4,4,8,10,13-pentamethyl-3,15-dioxo-6,7,9,11,12,14-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate
Namen und Synonyme
7-acetyl-16,17-dehydro-16-hydroxyneotrichilenoneCHEMBL1774403SCHEMBL30278893CHEBI:67289DTXSID90110977919891-71-5Q27135748(5alpha,7alpha,13alpha)-17-(furan-3-yl)-16-hydroxy-4,4,8-trimethyl-3,15-dioxoandrosta-1,16-dien-7-yl acetate(5I+/-,7I+/-,13I+/-)-7-(Acetyloxy)-21,23-epoxy-16-hydroxy-4,4,8-trimethyl-24-norchola-1,16,20,22-tetraene-3,15-dione
Datenbank-Bezeichner
- CAS
19891-71-5- PubChem CID
- 52951895
- DTXSID
DTXSID901109779- ChEMBL
CHEMBL1774403- ChEBI
CHEBI:67289
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4,7
- Polarare Oberfläche (TPSA)
- 93,8 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 6
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 34
- Formalladung
- 0
- Komplexität
- 1.020
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