ザラゴジン酸C
L-erythro-L-glycero-D-altro-7-Trideculo-7,4-furanosonic acid, 2,7-anhydro-3,4-di-C-carboxy-8,9,10,12,13-pentadeoxy-12-(phenylmethyl)-, 11-acetate 5-((4E,6R)-6-methyl-9-phenyl-4-nonenoate), (7S)-
基本情報
- CAS
146389-62-0- 標準SMILES
CC(=O)O[C@H](CCC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)CC/C=C/[C@H](C)CCCc1ccccc1)[C@H]2O)[C@H](C)Cc1ccccc1- InChIKey
KQMNJFMTGHRJHM-ZFSXNWTMSA-N- 分子式
- C40H50O14
- 平均分子量
- 754.8 g/mol
- 単同位体質量
- 754.32005626
概要
Zaragozic acid C is a polyketide, a tertiary alcohol, a tricarboxylic acid, an oxabicycloalkane, an acetate ester and a cyclic ketal. It has a role as an EC 2.5.1.21 (squalene synthase) inhibitor and a fungal metabolite.
名称と識別子
- 優先名称
- L-erythro-L-glycero-D-altro-7-Trideculo-7,4-furanosonic acid, 2,7-anhydro-3,4-di-C-carboxy-8,9,10,12,13-pentadeoxy-12-(phenylmethyl)-, 11-acetate 5-((4E,6R)-6-methyl-9-phenyl-4-nonenoate), (7S)-
- IUPAC
- (1S,3S,4S,5R,6R,7R)-1-[(4R,5R)-4-acetyloxy-5-methyl-6-phenylhexyl]-4,7-dihydroxy-6-[(E,6R)-6-methyl-9-phenylnon-4-enoyl]oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
- 現地名
- ザラゴジン酸C
- 英語名
- zaragozic acid C
- 分子式
- C40H50O14
- 分子量
- 754.8166
名称と別名
zaragozic acid C(+)-Zaragozic acid146389-62-004ISX24T1BL-697350L-Erythro-L-glycero-D-altro-7-trideculo-7,4-furanosonic acid, 2,7-anhydro-3,4-di-c-carboxy-8,9,10,12,13-pentadeoxy-12-(phenylmethyl)-, 11-acetate 5-((4E,6R)-6-methyl-9-phenyl-4-nonenoate), (7S)-CHEBI:83934DTXSID901098471(1S,3S,4S,5R,6R,7R)-1-[(4R,5R)-4-acetyloxy-5-methyl-6-phenylhexyl]-4,7-dihydroxy-6-[(E,6R)-6-methyl-9-phenylnon-4-enoyl]oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acidL-erythro-L-glycero-D-altro-7-Trideculo-7,4-furanosonic acid, 2,7-anhydro-3,4-di-C-carboxy-8,9,10,12,13-pentadeoxy-12-(phenylmethyl)-, 11-acetate 5-[(4E,6R)-6-methyl-9-phenyl-4-nonenoate], (7S)-(1S,3S,4S,5R,6R,7R)-1-((4R,5R)-4-(acetyloxy)-5-benzylhexyl)-4,7-dihydroxy-6-(((4E,6R)-6-methyl-9-phenylnon-4-enoyl)oxy)-2,8-dioxabicyclo(3.2.1)octane-3,4,5-tricarboxylic acid(1S,3S,4S,5R,6R,7R)-1-((4R,5R)-4-acetyloxy-5-methyl-6-phenylhexyl)-4,7-dihydroxy-6-((E,6R)-6-methyl-9-phenylnon-4-enoyl)oxy-2,8-dioxabicyclo(3.2.1)octane-3,4,5-tricarboxylic acid
物性
構造計算による物性
- XLogP
- 5.5
- 極性表面積
- 223 Ų
- 水素結合供与体数
- 5
- 水素結合受容体数
- 14
- 回転可能結合数
- 22
- 重原子数
- 54
- 形式電荷
- 0
- 複雑度
- 1,340
物理化学的性質
- 比旋光度
- 20 · D20 +9.6° (c = 0.29 in ethanol)
- 沸点
- 898.3 · 898.3±65.0 °C(Predicted)
- 比重(密度)
- 1.35 · 1.35±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 1.49 · 1.49±0.70(Predicted)
化学と産業
薬理情報
MeSH Pharmacological ClassificationCompounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
関連反応
0 件
現在のフィルター条件では反応記録がありません。
化合物ノート
読み込み中…