基本情報
- CAS
33159-27-2- 標準SMILES
CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2- InChIKey
IWCWQNVIUXZOMJ-MISYRCLQSA-N- 分子式
- C20H28O5S
- 平均分子量
- 380.5 g/mol
- 単同位体質量
- 380.16574516
概要
Ecabet is a diterpenoid.
名称と識別子
- 優先名称
- Ecabet
- IUPAC
- (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-sulfo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
- 現地名
- エカベト
- 英語名
- Ecabet
- 分子式
- C20H28O5S
- 分子量
- 380.5
名称と別名
Ecabet33159-27-2Ecabetum12-sulfodehydroabietic acidDTXSID70468812K02669KWPDTXCID5026881(1R,4AS,10AR)-1,4A-DIMETHYL-7-(PROPAN-2-YL)-6-SULFO-1,2,3,4,4A,9,10,10A-OCTAHYDROPHENANTHRENE-1-CARBOXYLIC ACID1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-6-sulfo-1-phenanthrenecarboxylic acid 6-sodium saltRefChem:136197Ecabet [INN](1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-sulfo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
名称をさらに表示
エカベトデヒドロ-6-スルホアビエチン酸[1R,(+)]-1,2,3,4,4a,9,10,10aα-オクタヒドロ-1,4aβ-ジメチル-7-イソプロピル-6-スルホ-1α-フェナントレンカルボン酸(1R,4aS,10aR)-1,4a-ジメチル-7-(プロパン-2-イル)-6-スルホ-1,2,3,4,4a,9,10,10a-オクタヒドロフェナントレン-1-カルボン酸Abietic acid, dehydro-6-sulfo- (6CI)Podocarpa-8,11,13-trien-15-oic acid, 13-isopropyl-12-sulfo- (8CI)1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-6-sulfo-, (1R,4aS,10aR)-1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-6-sulfo-, [1R-(1α,4aβ,10aα)]-
物性
構造計算による物性
- XLogP
- 4.3
- 極性表面積
- 100 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
- 3
- 重原子数
- 26
- 形式電荷
- 0
- 複雑度
- 666
実験および物理化学的性質
DrugsPharmaceuticals -> Listed in ZINC15
Solubility4.26e-03 g/L
Physical DescriptionSolid
物理化学的性質
- 比旋光度
- 25 · D25 +72.4° (c = 2.5 in alcohol)
- 比重(密度)
- 1.241 · 1.241±0.06 g/cm3(Predicted)
- 貯蔵温度
- Sealed in dry,Room Temperature
- 酸解離定数(Pka)
- -0.31 · -0.31±0.60(Predicted)
- InChIKey
- IWCWQNVIUXZOMJ-MISYRCLQSA-N
- SMILES
- [C@@]1(C)(C(O)=O)[C@@]2([H])[C@@](C)(C3=C(CC2)C=C(C(C)C)C(S(O)(=O)=O)=C3)CCC1
化学と産業
薬理情報
Mechanism of Action
Ecabet reduces the survival of H. pylori in the stomach and inhibits pepsin activity in the gastric juice of experimental animals. Here we have investigated the effects of ecabet on some of the factors involved in the dynamics of the mucosal barrier, i.e. pepsins and mucins. Pepsin, acid and Helicobacter pylori are major factors in the pathophysiology of peptic ulcer disease and reflux oesophagitis. Ecabet also acts as an inhibitor of H. pylori NADPH oxidase as well as urease. Inhibition of these enzymes prevents bacterial adhesion to gastric mucosa.
MeSH Pharmacological Classification
Substances that prevent infectious agents or organisms from spreading or kill infectious agents in order to prevent the spread of infection.
Various agents with different action mechanisms used to treat or ameliorate PEPTIC ULCER or irritation of the gastrointestinal tract. This has included ANTIBIOTICS to treat HELICOBACTER INFECTIONS; HISTAMINE H2 ANTAGONISTS to reduce GASTRIC ACID secretion; and ANTACIDS for symptomatic relief.
Compounds which inhibit or antagonize biosynthesis or actions of proteases (ENDOPEPTIDASES).
Agents that reduce the frequency or rate of spontaneous or induced tumors independently of the mechanism involved.
Cellular LocationsCytoplasm
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