Gummiferin
Grundinformationen
- CAS
33286-30-5- Standard-SMILES
C=C1[C@@H]2CC[C@H]3[C@]4(C)C[C@H](O[C@@H]5O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]5OC(=O)CC(C)C)CC(C(=O)O)(C(=O)O)[C@H]4CC[C@]3(C2)[C@H]1O- InChIKey
AQFATIOBERWBDY-LNQSNDDKSA-N- Summenformel
- C31H46O18S2
- Durchschnittliche Molmasse
- 770,8 g/mol
- Monoisotopische Masse
- 770,21255696
Überblick
Carboxyatractyloside is a diterpene glycoside.
Namen und Bezeichner
- Bevorzugter Name
- Gummiferin
- IUPAC
- (1R,4S,7S,9S,10S,13R,15S)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid
- Englischer Name
- Carboxyatractyloside
- Summenformel
- C31H46O18S2
- Molmasse
- 770.81
Namen und Synonyme
Carboxyatractyloside33286-30-577228-71-8GummiferinCATR(1R,4S,7S,9S,10S,13R,15S)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acidSNP1XL23E6CXT(2S,4aS,6aR,7S,9R,11aS,11bS)-7-Hydroxy-2-(((2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-((3-methylbutanoyl)oxy)-4,5-bis(sulfooxy)tetrahydro-2H-pyran-2-yl)oxy)-11b-methyl-8-methylenedodecahydro-6a,9-methanocyclohepta[a]naphthalene-4,4(4aH)-dicarboxylic acid dipotassium saltGTPL4572orb1299157SCHEMBL1612956
Weitere Namen anzeigen
Carboxyatractyloside, 10 mM in DMSOCarboxyatractylosidetripotassiumsalCarboxyatractyloside tripotassium saltTripotassium carboxylic atractylodesideCarboxyatractyloside potassium salt - Bio-X ?Carboxyatractyloside Carboxyatractyloside tripotassium saltKaur-16-ene-18,19-dioic acid, 15-hydroxy-2-[[2-O-(3-methyl-1-oxobutyl)-3,4-di-O-sulfo-β-D-glucopyranosyl]oxy]-, (2β,15α)-
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,8
- Polarare Oberfläche (TPSA)
- 304 Ų
- H-Brücken-Donoren
- 6
- H-Brücken-Akzeptoren
- 18
- Frei drehbare Bindungen
- 13
- Schwere Atome
- 51
- Formalladung
- 0
- Komplexität
- 1.600
Physikochemische Eigenschaften
- Dichte
- 1.58 · 1.58±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- Löslichkeit
- 2 O: · H2O: ≥10mg/mL
- Aggregatzustand
- solid
- pka
- -3 · -3+-.0.18(Predicted)
- Farbe
- white
- Biologische Quelle
- Xanthium sibiricum
- Wasserlöslichkeit
- 2 O: · H2O: ≥10mg/mL
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
H301+H311+H331 (100%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Gefahrenhinweise
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Sicherheitsdaten
- wgk
- 3
- ridadr
- UN 2811 6.1 / PGI
- risk_code
- 23/24/25
- hazard_code
- T
- safety_code
- 36/37-45
- Speicherklasse
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 Oral
Chemie und Industrie
Anwendungen
VerwendenCarboxyatractyloside potassium salt has been used as an activator of Ca2+-induced mPTP (1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine) opening. It has also been used as a adenine nucleotide translocator (ANT) inhibitor to study the inhibition of oxidative phosphorylation in intact T98G glioma cells.
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