基本情報
- CAS
481-72-1- 標準SMILES
O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21- InChIKey
YDQWDHRMZQUTBA-UHFFFAOYSA-N- 分子式
- C15H10O5
- 平均分子量
- 270.24 g/mol
- 単同位体質量
- 270.05282342
概要
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.
名称と識別子
- 優先名称
- Aloe emodin
- IUPAC
- 1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione
- 現地名
- アロエエモジン
- 英語名
- Aloe emodin
- 分子式
- C15H10O5
- 分子量
- 270.24
名称と別名
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
名称をさらに表示
アロエエモジン1,8-ジヒドロキシ-3-(ヒドロキシメチル)アントラキノン3-ヒドロキシメチルクリサジンアロエ-エモジン1,8-ジヒドロキシ-3-(ヒドロキシメチルl)アントラキノン1,8-ジヒドロキシ-3-(ヒドロキシメチル)-9,10-ジヒドロアントラセン-9,10-ジオン1,8-ジヒドロキシ-3-(ヒドロキシメチル)-9,10-アントラセンジオンアロエエモドール1,8-ジヒドロキシ-3-(ヒドロキシメチル)アントラセン-9,10-ジオン1,8-ジヒドロキシ-3-(ヒドロキシメチル)-9,10-アントラキノンラバルベロン3-(ヒドロキシメチル)-1,8-ジヒドロキシ-9,10-アントラキノンRHADiacerein IMpurity BDiacerein impurity B CRSC:C&B63NSC 38628Aloe-eModol
C8IYT9CR7CNSC-38628CHEBI:2607DTXCID0010695RefChem:27157207-571-7Aloe-emodine9,10-Anthracenedione, 1,8-dihydroxy-3-(hydroxymethyl)-
物性
構造計算による物性
- XLogP
- 1.8
- 極性表面積
- 94.8 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 5
- 回転可能結合数
- 1
- 重原子数
- 20
- 形式電荷
- 0
- 複雑度
- 420
実験および物理化学的性質
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]
物理化学的性質
- 融点
- 223 · 223-224°C
- 沸点
- 373.35 °C · 373.35°C (rough estimate)
- 比重(密度)
- 1.328 · 1.3280 (rough estimate)
- 屈折率
- 1.5 · 1.5000 (estimate)
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- クロロホルム（微量）、DMSO（微量）、メタノール（微量、加温）
- 外見
- Solid
- 酸解離定数(Pka)
- 6.3 · 6.30±0.20(Predicted)
- 色
- オレンジからダークオレンジ
- 由来生物
- synthetic
- Merck
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
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.
危険有害性情報
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%)
毒性情報
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.
安全データ
化学と産業
薬理情報
Cellular LocationsCytoplasm
応用分野
使用Shows 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.
一般的な説明Diacerein is known to be a suitable drug to treat osteoarthritis and prevent vascular diseases. It is a semi-synthetic anthraquinone derivative which acts by inhibiting the production of interleukin-1 and secretion of metalloproteases.
上流・下流製品情報
上流原料
関連反応
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化合物ノート
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