Aloin B
Grundinformationen
- CAS
28371-16-6- Standard-SMILES
O=C1c2c(O)cccc2[C@@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21- InChIKey
AFHJQYHRLPMKHU-WEZNYRQKSA-N- Summenformel
- C21H22O9
- Durchschnittliche Molmasse
- 418,4 g/mol
- Monoisotopische Masse
- 418,12638228
Überblick
Aloin B is a C-glycosyl compound that is beta-D-glucopyranose in which the anomeric hydroxy group is replaced by a 4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl moiety (the 9R diastereoisomer). It has a role as a metabolite and a laxative. It is a C-glycosyl compound, a member of phenols, a cyclic ketone and a member of anthracenes.
Namen und Bezeichner
- Bevorzugter Name
- Aloin B
- IUPAC
- (10R)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
- Englischer Name
- Aloin B
- Summenformel
- C21H22O9
- Molmasse
- 418.4
Namen und Synonyme
Aloin B28371-16-6Isobarbaloin69VIB0J2WKCHEBI:74131DTXSID70904581(10R)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one(1S)-1,5-anhydro-1-[(9R)-4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl]-D-glucitol(10R)-1,8-dihydroxy-3-(hydroxymethyl)-10-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)-10H-anthracen-9-one(1S)-1,5-anhydro-1-((9R)-4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl)-D-glucitolRefChem:27242DTXCID901333710
Weitere Namen anzeigen
ALOIN B(P)Aloin B-RMBarbaloin BAloin B, >99%Aloin B (10 mg)Aloin B (Aloin-BAloin B (Standard)
(R)-1,8-dihydroxy-3-(hydroxymethyl)-10-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)anthracen-9(10H)-oneSCHEMBL181616CHEMBL3617994(10R)-1,8-DIHYDROXY-3-(HYDROXYMETHYL)-10-[(2S,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]-9,10-DIHYDROANTHRACEN-9-ONEAloin-B;Isobarbaloin(10R)-10-.BETA.-D-GLUCOPYRANOSYL-1,8-DIHYDROXY-3-(HYDROXYMETHYL)-9(10H)-ANTHRACENONE5133-19-7UNII-69VIB0J2WK
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -0,1
- Polarare Oberfläche (TPSA)
- 168 Ų
- H-Brücken-Donoren
- 7
- H-Brücken-Akzeptoren
- 9
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 30
- Formalladung
- 0
- Komplexität
- 630
Physikochemische Eigenschaften
- Schmelzpunkt
- 147 · 147~148℃
- Siedepunkt
- 752.6 · 752.6±60.0 °C(Predicted)
- Dichte
- 1.647 · 1.647±0.06 g/cm3 (20 ºC 760 Torr)
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- 30 mg/ml; · DMF: 30 mg/ml; DMSO: 30 mg/ml; Ethanol: 0.25 mg/ml; PBS (pH 7.2): 0.5 mg/ml
- Aggregatzustand
- A crystalline solid
- pka
- 7.12 · 7.12±0.40(Predicted)
- Farbe
- Light yellow to yellow
- Major Application
- (pharmaceutical small molecule)
- InChIKey
- AFHJQYHRLPMKHU-GQMFJIQQNA-N
- SMILES
- O[C@@H]1[C@H]([C@H](O)[C@@H](CO)O[C@@]1([H])[C@]1([H])C2=CC=CC(O)=C2C(=O)C2C(=CC(CO)=CC1=2)O)O |&1:1,2,3,5,9,11,r|
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, 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.
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Gefahrenhinweise
Regulatory InformationChemical: 9(10H)-Anthracenone, 10-.beta.-D-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-, (R)-
Hazard Classes and Categories
Acute Tox. 4 (100%)
Acute Tox. 4 (100%)
Sicherheitsdaten
- wgk
- WGK 3
- hs_code
- 29389090
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Acute Tox. 4 Oral
Chemie und Industrie
Pharmakologische Informationen
MeSH Pharmacological ClassificationAgents that are used to stimulate evacuation of the bowels.
Anbieter100 Anbieter
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