Grundinformationen
- CAS
481-72-1- Standard-SMILES
O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21- InChIKey
YDQWDHRMZQUTBA-UHFFFAOYSA-N- Summenformel
- C15H10O5
- Durchschnittliche Molmasse
- 270,24 g/mol
- Monoisotopische Masse
- 270,05282342
Überblick
Aloe emodin is a dihydroxyanthraquinone that is chrysazin carrying a hydroxymethyl group at position 3. It has been isolated from plant species of the genus Aloe. It has a role as an antineoplastic agent and a plant metabolite. It is an aromatic primary alcohol and a dihydroxyanthraquinone. It is functionally related to a chrysazin.
Namen und Bezeichner
- Bevorzugter Name
- Aloe emodin
- IUPAC
- 1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione
- Lokaler Name
- 1,8-Dihydroxy-3-(hydroxymethyl)anthrachinon
- Englischer Name
- Aloe emodin
- Summenformel
- C15H10O5
- Molmasse
- 270.24
Namen und Synonyme
Aloe-emodinAloe emodin481-72-1AloeemodinRhabarberone3-Hydroxymethylchrysazine1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione3-Hydroxymethylchrysazin1,8-Dihydroxy-3-(hydroxymethyl)anthraquinone1,8-Dihydroxy-3-(hydroxymethyl)-9,10-anthracenedione1,8-Dihydroxy-3-hydroxymethylanthraquinoneDTXSID2030695
Weitere Namen anzeigen
RHADiacerein IMpurity BDiacerein impurity B CRSC:C&B63NSC 38628Aloe-eModol
C8IYT9CR7CNSC-38628CHEBI:2607DTXCID0010695RefChem:27157207-571-7Aloe-emodine9,10-Anthracenedione, 1,8-dihydroxy-3-(hydroxymethyl)-
Datenbank-Bezeichner
- CAS
481-72-1- PubChem CID
- 10207
- DTXSID
DTXSID2030695
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,8
- Polarare Oberfläche (TPSA)
- 94,8 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 20
- Formalladung
- 0
- Komplexität
- 420
Experimentelle und physikochemische Eigenschaften
LipidsPolyketides [PK] -> Aromatic polyketides [PK13] -> Anthracenes and phenanthrenes [PK1304]
LogP3.18
Melting Point221 - 223 °C
Physical DescriptionSolid
Collision Cross Section157.1 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID2030695]
Physikochemische Eigenschaften
- Schmelzpunkt
- 223 · 223-224°C
- Siedepunkt
- 373.35 °C · 373.35°C (rough estimate)
- Dichte
- 1.328 · 1.3280 (rough estimate)
- Brechungsindex
- 1.5 · 1.5000 (estimate)
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly, Heated)
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
H315 (95.7%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory InformationChemical: 9,10-Anthracenedione, 1,8-dihydroxy-3-(hydroxymethyl)-
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesSkin Irrit. 2 (95.7%)
Toxikologische Informationen
Carcinogen Classification
Aloe Vera
TR-553: Photocarcinogenesis Study of Aloe Vera [CASRN 481-72-1 (Aloe-emodin)] in SKH-1 Mice (Simulated Solar Light and Topical Application Study) (2010 )
02/27/08
These experiments investigated the potential of topical application of creams containing extracts of Aloe barbadensis Miller plant (aloe gel, whole leaf, or decolorized whole leaf) or aloe-emodin to alter the photocarcinogenic activity of filtered xenon arc simulated solar light (SSL) in male and female SKH-1 hairless mice. Data on skin lesions were collected both on digital images during the in-life phase and by histopathologic evaluation at necropsy. No effects of creams upon SSL-induced skin lesions were identified from data collected during the in-life phase.
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Anwendungen
VerwendenShows significant inhibitory activity against the P-388 leukemia in mice when administered as a suspension in acetone-Tween 80. Has a specific in vitro and in vivo antineuroectodermal tumor activity. Cathartic.
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