Name: Perilla ketone
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT221058406
Cas No:942612-72-8
常用名:Perilla ketone
别名:紫苏酮
IUPAC:(1R,3aS,3bS,7S,9aR,9bS,10R,11aR)-1-[(2R,5R)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-6-hydroxy-6-methylheptan-2-yl]-10-hydroxy-3a,6,6,9b,11a-pentamethyl-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-4-one
IUPAC:(1R,3aS,3bS,7S,9aR,9bS,10R,11aR)-1-[(2R,5R)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-6-hydroxy-6-methylheptan-2-yl]-10-hydroxy-3a,6,6,9b,11a-pentamethyl-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-4-one
InChI key:InChIKey=KKPUJPQFRHRSKB-KFRDNEJOSA-N

分子式:C60H100O30
分子量:1301.43
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@@]1(CC[C@@]2(C)[C@]3([H])C(=O)C=C4[C@@]([H])(CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C)[C@H](C)CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O
SMILES:[H][C@@]1(CC[C@@]2(C)[C@]3([H])C(=O)C=C4[C@@]([H])(CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C)[C@H](C)CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O

Perilla ketone 是一种天然呋喃类单萜化合物，主要存在于唇形科植物紫苏（Perilla frutescens）中。Perilla ketone 具有显著的肺毒性，Perilla ketone 可以被肺中的肺 P450 细胞色素酶激活，导致严重的肺损伤和弥漫性肺水肿的发展。

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