セネギン-II
(4S,6bR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
基本情報
- CAS
34366-31-9- 標準SMILES
COc1ccc(/C=C/C(=O)O[C@@H]2[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4OC[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)[C@H](OC(=O)C34CCC(C)(C)CC3C3=CCC5C(C)(CCC6[C@]5(C)CC(O)C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@]6(C)C(=O)O)[C@]3(CO)CC4)O[C@@H]2C)cc1OC- InChIKey
MNXFXXWQAAMVMW-JUOGNNHRSA-N- 分子式
- C70H104O32
- 平均分子量
- 1,457.6 g/mol
- 単同位体質量
- 1,456.6510711
名称と識別子
- 優先名称
- (4S,6bR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
- IUPAC
- (4S,6bR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
- 現地名
- セネギン-II
- 英語名
- senegin II
- 分子式
- C70H104O32
- 分子量
- 1457.55556
名称と別名
セネギンII2,27-ジヒドロキシ-3β-(β-D-グルコピラノシルオキシ)-28-オキソ-28-[4-O-[3-(3,4-ジメトキシフェニル)プロペノイル]-2-O-[4-O-(4-O-β-D-ガラクトピラノシル-β-D-キシロピラノシル)-α-L-ラムノピラノシル]-β-D-ガラクトピラノシルオキシ]オレアナ-12-エン-23-酸セネギン-IIsenegin IIOlean-12-ene-23,28-dioic acid, 3-(β-D-glucopyranosyloxy)-2,27-dihydroxy-, 28-[O-β-D-galactopyranosyl-(1→4)-O-β-D-xylopyranosyl-(1→4)-O-6-deoxy-α-L-mannopyranosyl-(1→2)-6-deoxy-4-O-[(2E)-3-(3,4-dimethoxyphenyl)-1-oxo-2-propen-1-yl]-β-D-galactopyranosyl] ester, (2β,3β,4α)-
データベース識別子
- CAS
34366-31-9- PubChem CID
- 6450265
物性
構造計算による物性
- XLogP
- -0.7
- 極性表面積
- 495 Ų
- 水素結合供与体数
- 16
- 水素結合受容体数
- 32
- 回転可能結合数
- 21
- 重原子数
- 102
- 形式電荷
- 0
- 複雑度
- 2,980
物理化学的性質
- 比重(密度)
- 1.52 · 1.52±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 4.14 · 4.14±0.70(Predicted)
化学と産業
応用分野
使用Senegin II is a triterpenoidal saponin which acts as an anti-angiogenic agent used in traditional Chinese medicine.
サプライヤー2 社
四川省维克奇生物科技有限公司028-81700200 18116577057 · [email protected]
EMMX Biotechnology LLC888-539-0666 · [email protected]
補足説明
定義ChEBI: A triterpenoid saponin isolated from Polygala senega var latifolia and has been shown to exhibit hypoglycemic activity.
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