基本情報
- CAS
55056-80-9- 標準SMILES
C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O- InChIKey
LVTJOONKWUXEFR-NCFOACLASA-N- 分子式
- C51H84O22
- 平均分子量
- 1,049.2 g/mol
- 単同位体質量
- 1,048.5454243
概要
Protodioscin is a furostanol glycoside that consists of the trisaccharide alpha-L-Rha-(14)-[alpha-L-Rha-(12)]-beta-D-Glc attached to position 3 of 26-(beta-D-glucopyranosyloxy)-3beta,22-dihydroxyfurost-5-ene via a glycosidic linkage. Found in several plant species including yams, asparagus and funugreek. It has a role as an antineoplastic agent, an antilipemic drug, a neuroprotective agent, an anti-inflammatory agent, an apoptosis inducer and a plant metabolite. It is a beta-D-glucoside, a pentacyclic triterpenoid, a cyclic hemiketal, a steroid saponin and a trisaccharide derivative. It derives from a hydride of a furostan.
名称と識別子
- 優先名称
- Protodioscin
- IUPAC
- (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
- 英語名
- furostanol I
- 分子式
- C51H84O22
- 分子量
- 1049.21
名称と別名
Protodioscin55056-80-9D0LC3PH24PCHEBI:8588NSC698796(3beta,22R,25R)-26-(beta-D-glucopyranosyloxy)-22-hydroxyfurost-5-en-3-yl alpha-L-rhamnopyranosyl-(1->2)-[alpha-L-rhamnopyranosyl-(1->4)]-beta-D-glucopyranosideDTXSID901021361(3beta,22R,25R)-26-(beta-D-glucopyranosyloxy)-22-hydroxyfurost-5-en-3-yl alpha-L-rhamnopyranosyl-(1->2)-(alpha-L-rhamnopyranosyl-(1->4))-beta-D-glucopyranosideRefChem:46278DTXCID201506463beta-D-Glucopyranoside, (3beta,22beta,25R)-26-(beta-D-glucopyranosyloxy)-22-hydroxyfurost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-(6-deoxy-alpha-L-mannopyranosyl-(1->4))-(2S,3R,4R,5R,6S)-2-((2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-(((1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-((3R)-3-methyl-4-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybutyl)-5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icos-18-en-16-yl)oxy)-5-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl)oxy-6-methyloxane-3,4,5-triol
名称をさらに表示
β-D-Glucopyranoside, (3β,22α)-26-(β-D-glucopyranosyloxy)-22-hydroxyfurost-5-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[6-deoxy-α-L-mannopyranosyl-(1→4)]- (9CI)
Furostanol IMFCD03427682Protodioscin?UNII-D0LC3PH24PPROTODIOSCINEFurostane base-2H + O-Hex, O-Hex-dHex-dHex90288-44-1proto-dioscin
データベース識別子
- CAS
55056-80-9、90288-44-1- PubChem CID
- 441891
- ChEMBL
CHEMBL4782480- ChEBI
CHEBI:8588- UNII
- D0LC3PH24P
- EC Number
- 866-818-2
- Nikkaji
- J445.547I
物性
構造計算による物性
- XLogP
- -1.3
- 極性表面積
- 346 Ų
- 水素結合供与体数
- 13
- 水素結合受容体数
- 22
- 回転可能結合数
- 14
- 重原子数
- 73
- 形式電荷
- 0
- 複雑度
- 1,900
実験および物理化学的性質
LipidsLipids -> Sterol Lipids [ST] -> Sterols [ST01] -> Furostanols and derivatives [ST0107]
物理化学的性質
- 比重(密度)
- 1.46 · 1.46±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 12 · 12+-.0.70(Predicted)
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 ClassificationNot Classified
危険有害性情報
Hazard Classes and CategoriesNot Classified
関連反応
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化合物ノート
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