基本情報
- CAS
397242-72-7- 標準SMILES
O=C1C(c2c(O)[nH]c3ccccc23)=Nc2ccccc21- InChIKey
CRDNMYFJWFXOCH-UHFFFAOYSA-N- 分子式
- C16H10N2O2
- 平均分子量
- 262.26 g/mol
概要
Indirubin is under investigation in clinical trial NCT01735864 (Dosage Determination Trial for Indigo Naturalis Extract in Oil Ointment).
名称と識別子
- 優先名称
- 2H-Indol-2-one, 3-(1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,3-dihydro-
- IUPAC
- 2-(2-hydroxy-1H-indol-3-yl)indol-3-one
- 現地名
- Δ2,3'(2'H,3H)-ビ[1H-インドール]-2',3-ジオン
- 英語名
- Indirubin
- 分子式
- C16H10N2O2
- 分子量
- 262.26
名称と別名
名称をさらに表示
データベース識別子
- CAS
397242-72-7、479-41-4、906748-38-7- PubChem CID
- 10177
- DTXSID
DTXSID201026053- ChEMBL
CHEMBL3185783、CHEMBL35349- UNII
- 1LXW6D3W2Z、V86L8P74GI
- EC Number
- 610-392-0
- Nikkaji
- J6.158A
物性
構造計算による物性
- XLogP
- 2.7
- 極性表面積
- 65.5 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 3
- 回転可能結合数
- 1
- 重原子数
- 20
- 形式電荷
- 0
- 複雑度
- 448
実験および物理化学的性質
物理化学的性質
- 融点
- 350 °C · 350°C(lit.)
- 沸点
- 496.6 · 496.6±45.0 °C(Predicted)
- 比重(密度)
- 1.417 · 1.417±0.06 g/cm3(Predicted)
- 貯蔵温度
- -20 °C · -20°C
- 溶解性
- DMSO(微量)、メタノール(微量、加温)
- 酸解離定数(Pka)
- 9.13 · 9.13±0.20(Predicted)
- 外見
- 紫色の粉末。
- 色
- 非常に濃い赤
- 主な用途
- 食品および飲料
- 化粧品成分の機能
- 肌を保護する皮膚コンディショニング - 保湿剤皮膚コンディショニング剤 - 保湿剤
- InChI
- InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,17H,(H,18,20)
- InChIKey
- CRDNMYFJWFXOCH-UHFFFAOYSA-N
- SMILES
- N1C2=C(C=CC=C2)C(=C2C(=O)C3=C(N2)C=CC=C3)C1=O
- CAS データベース
- 479 · 479-41-4(CAS DataBase Reference)
安全と法規制
GHS分類
GHS Classification
Warning
H315 (100%): 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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
危険有害性情報
安全データ
- wgk
- WGK 1
- rtecs
- DU2995000
- hs_code
- 29339900
- ストレージクラス
- 11 - Combustible Solids
化学と産業
応用分野
説明A further alkaloid isolated from the matured fruit of Couroupita guianensis, this base forms red crystals from EtOH and melts above 340°C. It forms the Nacetyl derivative, m.p. 186°C. The full structure has not yet been established.
来歴The report in 1951 showed that indirubin can inhibit eosinophils in the blood of guinea pigs. But this report did not attract attention. Indirubin is the effective component of the traditional Chinese medicine Angelica aloe pill. Since 1966, the scientists in the Institute of Hematonosis, Chinese Academy of Medical Sciences Research, started the research of therapying chronic myelocytic leukemia with the TCM rules using Angelica aloe pills, which had certain effect. Angelica aloe pill consisted of 11 herbs, such as Angelica, Aloe, Rhizoma Coptidis, and natural indigo. It was identified that natural indigo was the effective component of Angelica aloe pill. However, the active ingredient of natural indigo was indirubin.Indirubin is a novel antileukemia drug, which was found by the medical scientists in China in the middle of the 1970s. It has the effects of antibacterial, antiinflammatory, antitumor, and enhancing immune functions. The compound has been applied to the clinical treatment of chronic myeloid leukemia. Indirubin has the characteristics of reliable clinical curative effect, small side effects, and no obvious inhibitory effect on the bone marrow.
一般的な説明This substance is a primary reference substance with assigned absolute purity (considering chromatographic purity, water, residual solvents, inorganic impurities). The exact value can be found on the certificate. Produced by PhytoLab GmbH & Co. KG
上流・下流製品情報
上流原料
サプライヤー2 社
関連反応
化合物ノート
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