seneciphylline N-oxide
Grundinformationen
- CAS
38710-26-8- Standard-SMILES
C=C1C/C(=C/C)C(=O)O[C@@H]2CC[N+]3([O-])CC=C(COC(=O)[C@]1(C)O)[C@H]23- InChIKey
COHUFMBRBUPZPA-TUSLHEEYSA-N- Summenformel
- C18H23NO6
- Durchschnittliche Molmasse
- 349,4 g/mol
- Monoisotopische Masse
- 349,15253745
Überblick
Seneciphylline N-oxide is a tertiary amine oxide, a tertiary alcohol, an organic heterotricyclic compound, a pyrrolizine alkaloid, a macrocyclic lactone and an olefinic compound. It has a role as a Jacobaea metabolite. It is functionally related to a seneciphylline.
Namen und Bezeichner
- Bevorzugter Name
- seneciphylline N-oxide
- IUPAC
- (1R,4Z,7R,17R)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
- Englischer Name
- Seneciphylline N-oxide
- Summenformel
- C18H23NO6
- Molmasse
- 349.38
Namen und Synonyme
Seneciphylline N-oxide38710-26-8Seneciphylline oxideCHEBI:136404DTXSID30101660513,19-didehydro-12-hydroxysenecionan-11,16-dione 4-oxide(3Z,6R,14aR,14bR)-3-ethylidene-6-hydroxy-6-methyl-5-methylidene-12-oxo-3,4,5,6,11,12,13,14,14a,14b-decahydro-9H-12lambda(5)-[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione(3Z,6R,14aR,14bR)-3-ethylidene-6-hydroxy-6-methyl-5-methylidene-12-oxo-3,4,5,6,11,12,13,14,14a,14b-decahydro-9H-12lambda(5)-(1,6)dioxacyclododecino(2,3,4-gh)pyrrolizine-2,7-dioneRefChem:884870Senecionan-11,16-dione, 13,19-didehydro-12-hydroxy-, 4-oxideDTXCID001783207(1R,4E,7R,17R)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-14-oxido-2,9-dioxa-14-azoniatricyclo(9.5.1.014,17)heptadec-11-ene-3,8-dione
Weitere Namen anzeigen
Seneciphylline N-oxidSeneciphylline N-oxide (Standard)Seneciphylline-N-oxide 100 μg/mL in Water[1,6]Dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione, 3-ethylidene-3,4,5,6,9,11,13,14,14a,14b-decahydro-6-hydroxy-6-methyl-5-methylene-, 12-oxide, (3Z,6R,14aR,14bR)-
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,1
- Polarare Oberfläche (TPSA)
- 90,9 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 6
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 25
- Formalladung
- 0
- Komplexität
- 696
Physikochemische Eigenschaften
- storage temp.
- 2 · 2-8°C
- pka
- 12.4 · 12.40±0.20(Predicted)
- InChI
- InChI=1S/C18H23NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-,19/m1/s1
- InChIKey
- COHUFMBRBUPZPA-TUSLHEEYSA-N
- SMILES
- [N+]12([O-])CC=C3COC(=O)[C@@](O)(C)C(=C)C/C(=C/C)/C(=O)O[C@@]([H])([C@]13[H])CC2
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Danger
H300+H310+H330 (33.3%): Fatal if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P260, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P316, P319, P320, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Hazard Classes and CategoriesAcute Tox. 2 (33.3%)
Sicherheitsdaten
- ridadr
- UN 1544PSN1 6.1 / PGIII
Chemie und Industrie
Anwendungen
VerwendenSeneciphylline N-oxide is a pyrrolizidine alkaloid that is naturally found in the extracts of Adenostyles alliariae, a plant that is native to the western Alps. Seneciphylline N-oxide is highly toxic to mammals and is also a suspected mutagen.
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