基本情報
- CAS
28874-45-5- 標準SMILES
C[C@]1(C(=O)O)[C@@H]2CC[C@@H](O2)[C@@]1(C)C(=O)O- InChIKey
NMTNUQBORQILRK-XCVPVQRUSA-N- 分子式
- C10H14O5
- 平均分子量
- 214.21 g/mol
- 単同位体質量
- 214.08412354
概要
Cantharidic acid is a monoterpenoid with an epoxy-bridged bicyclic dicarboxylic acid structure, which acts as an inhibitor of protein phosphatases 1 and 2A. It has a role as an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor, a hepatotoxic agent and an apoptosis inducer. It is a monoterpenoid, a dicarboxylic acid, a bridged compound and an oxabicycloalkane. It is functionally related to a cantharidin.
名称と識別子
- 優先名称
- rel-(1R,2S,3R,4S)-2,3-Dimethyl-7-oxabicyclo(2.2.1)heptane-2,3-dicarboxylic acid
- IUPAC
- (1R,2S,3R,4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
- 英語名
- Cantharidic acid
- 分子式
- C10H14O5
- 分子量
- 214.22
名称と別名
cantharidic acid28874-45-5CHEBI:78695rel-(1R,2S,3R,4S)-2,3-Dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acidrel-(1R,2S,3R,4S)-2,3-Dimethyl-7-oxabicyclo(2.2.1)heptane-2,3-dicarboxylic acidRefChem:3790687-oxabicyclo(2.2.1)heptane-2,3-dicarboxylic acid, 2,3-dimethyl-636-687-4(1r,2s,3r,4s)-2,3-Dimethyl-7-Oxabicyclo[2.2.1]heptane-2,3-Dicarboxylic Acid7-Oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid, 2,3-dimethyl-, (1R,2S,3R,4S)-rel-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acidCantharidic acid sodium salt
名称をさらに表示
CANTHARIDIC ACID DISODIUM SALTCantharidic acid, PP2A and PP1 inhibitorCantharidic Acid - CAS 28874-45-5 - Calbiochem5'-3'2,3-DICARBOXY-2,3-DIMETHYL-1,4-EPOXYCYCLOHEXANEEXO-1,6-DICARBOXY-ENDO-1,6-DIMETHYL-7-OXABICYLCO[2,2,1]HEPTANEEXO-1,6-DICARBOXY-ENDO-1,6-DIMETHYL-7-OXABICYCLO[2,2,1]HEPTANE
(1S,2R,3S,4R)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acidLopac-C-80884LSG5P9GBRorb3134468CHEMBL1234720SCHEMBL13091537HB0167MFCD31618823
物性
構造計算による物性
- XLogP
- 0.3
- 極性表面積
- 83.8 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 5
- 回転可能結合数
- 2
- 重原子数
- 15
- 形式電荷
- 0
- 複雑度
- 307
物理化学的性質
- 融点
- 216 · 216-218℃
- 沸点
- 407.8 · 407.8±40.0 °C(Predicted)
- 比重(密度)
- 1.359 · 1.359±0.06 g/cm3(Predicted)
- 貯蔵温度
- 15 C · +15C to +30C
- 溶解性
- Soluble in DMSO (100 mM) and in ethanol (25 mM, gentle warming)
- 外見
- 白い固体
- 酸解離定数(Pka)
- 3.7 · 3.70±0.40(Predicted)
- 色
- white
- InChI
- InChI=1/C10H14O5/c1-9(7(11)12)5-3-4-6(15-5)10(9,2)8(13)14/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t5-,6+,9+,10-
- InChIKey
- NMTNUQBORQILRK-XCVPVQRUNA-N
- SMILES
- [C@@]12([H])O[C@@]([H])(CC1)[C@](C)(C(O)=O)[C@]2(C)C(O)=O |&1:0,3,7,12,r|
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 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P280, P302+P352, P321, P332+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
危険有害性情報
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
安全データ
- wgk
- WGK 3
- risk_code
- 38
- hazard_code
- Xi
- safety_code
- 22-36/37/39
- ストレージクラス
- 11 - Combustible Solids
化学と産業
補足説明
定義ChEBI: A monoterpenoid with an epoxy-bridged bicyclic dicarboxylic acid structure, which acts as an inhibitor of protein phosphatases 1 and 2A.
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