基本情報
- CAS
510-30-5- 標準SMILES
CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1- InChIKey
YKOPWPOFWMYZJZ-PRIAQAIDSA-N- 分子式
- C30H48O4
- 平均分子量
- 472.7 g/mol
- 単同位体質量
- 472.35526001
概要
Echinocystic acid is a triterpenoid. It is a conjugate acid of an echinocystate.
名称と識別子
- 優先名称
- Echinocystic Acid
- IUPAC
- (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
- 現地名
- 3β,16α-ジヒドロキシ-5α-オレアナ-12-エン-28-酸
- 英語名
- Echinocystic acid
- 分子式
- C30H48O4
- 分子量
- 472.7
名称と別名
Echinocystic acid510-30-5L4DUW10YOF(4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid(3 beta,16 alpha)-3,16-dihydroxyolean-12-en-28-oic acidRefChem:136221(4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid208-112-3AlbizziageninCHEBI:4747UNII-L4DUW10YOFEchinocystic-acid
名称をさらに表示
3β,16α-ジヒドロキシ-5α-オレアナ-12-エン-28-酸3β,16α-ジヒドロキシオレアナ-12-エン-28-酸エキノシスト酸(4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-5,10-ジヒドロキシ-2,2,6a,6b,9,9,12a-ヘプタメチル-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-イコサヒドロピセン-4a-カルボン酸エキノシスチン酸(3B216B1(3u0003B216u0003B1EchinocysticEchicystic acidlancemaside acid
物性
構造計算による物性
- XLogP
- 6.9
- 極性表面積
- 77.8 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 4
- 回転可能結合数
- 1
- 重原子数
- 34
- 形式電荷
- 0
- 複雑度
- 919
物理化学的性質
- 融点
- 299 · 299-300°C
- 沸点
- 585 · 585.0±50.0 °C(Predicted)
- 比重(密度)
- 1.14 · 1.14
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- 30 · DMF:30.0(Max Conc. mg/mL);63.46(Max Conc. mM)DMSO:PBS (pH 7.2) (1:2):0.33(Max Conc. mg/mL);0.7(Max Conc. mM)
- 外見
- powder
- 酸解離定数(Pka)
- 4.43 · 4.43±0.70(Predicted)
- 色
- White
- InChIKey
- YKOPWPOFWMYZJZ-XVTBUTEGNA-N
- SMILES
- [C@@]12(CCC(C)(C)C[C@@]1([H])C1=CC[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)C[C@H]2O)C(=O)O |&1:0,7,12,14,18,23,27,29,32,r|
- LogP
- 7.58 · 7.580 (est)
化学と産業
応用分野
説明Echinocystic acid is a triterpene that has been found in G. sinensis and has diverse biological activities. It induces nuclear translocation of the glucocorticoid receptor (GR) and reduces TNF-α-induced NF-κB signaling in HEK293 cells overexpressing GFP-GR. Echinocystic acid (12.5, 25, and 50 μM) suppresses RANKL-induced NF-κB activation, ERK phosphorylation, and osteoclastogenesis in mouse bone marrow macrophages (BMMs). It induces neurite outgrowth in Neuro2A cells in a concentration-dependent manner, an effect that can be blocked by the JNK inhibitor SP 600125 . In vivo, echinocystic acid (10 mg/kg per day) decreases escape latency in the Morris water maze and increases the length of neurite processes in the hippocampus of aged mice. Topical administration of echinocystic acid reduces expression of COX-2, inducible nitric oxide synthase (iNOS), TNF-α, and IL-1β and ear edema induced by phorbol 12-myristate 13-acetate (TPA; ) in a mouse model of dermatitis. Echinocystic acid also recovers reductions in femoral bone mineral density and trabecular thickness and number in a rat model of ovariectomy-induced osteoporosis.
使用Echinocystic Acid is a potential entry inhibitor for the HCV infection.
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