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(6S)-6-[(3-ブタノイル-2,6-ジヒドロキシ-4-メトキシ-5-メチルフェニル)メチル]-3,5-ジヒドロキシ-4,6-ジメチル-2-[(2R)-2-メチルブタノイル]シクロヘキサ-2,4-ジエン-1-オン

Agrimophol

HCID 442901
ノート反応
基本情報概要名称と識別子物性化学と産業関連反応化合物ノート
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基本情報

CAS
65792-05-4
標準SMILES
CCCC(=O)c1c(O)c(C[C@]2(C)C(=O)C(C(=O)[C@H](C)CC)=C(O)C(C)=C2O)c(O)c(C)c1OC
InChIKey
NQGCBDWQKDAGTK-RYZVSIALSA-N
分子式
C26H34O8
平均分子量
474.5 g/mol
単同位体質量
474.22536804

概要

Agrimophol is a carboxylic ester. It is functionally related to a phloroglucinol.

名称と識別子

優先名称
Agrimophol
IUPAC
(6S)-6-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-3,5-dihydroxy-4,6-dimethyl-2-[(2R)-2-methylbutanoyl]cyclohexa-2,4-dien-1-one
現地名
(6S)-6-[(3-ブタノイル-2,6-ジヒドロキシ-4-メトキシ-5-メチルフェニル)メチル]-3,5-ジヒドロキシ-4,6-ジメチル-2-[(2R)-2-メチルブタノイル]シクロヘキサ-2,4-ジエン-1-オン
英語名
AGRIMOPHOL
分子式
C26H34O8
分子量
474.54

名称と別名

Agrimophol(6S)-6-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-3,5-dihydroxy-4,6-dimethyl-2-[(2R)-2-methylbutanoyl]cyclohexa-2,4-dien-1-one(6S)-6-((3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl)-3,5-dihydroxy-4,6-dimethyl-2-((2R)-2-methylbutanoyl)cyclohexa-2,4-dien-1-oneRefChem:9152862,4-Cyclohexadien-1-one, 6-((2,6-dihydroxy-4-methoxy-3-methyl-5-(1-oxobutyl)phenyl)methyl)-3,5-dihydroxy-4,6-dimethyl-2-(2-methyl-1-oxobutyl)-CHEBI:2518SCHEMBL27823180DTXSID20984297Q27105699アグリモホール6α-(2,6-ジヒドロキシ-4-メトキシ-3-メチル-5-ブタノイルベンジル)-3,5-ジヒドロキシ-4,6-ジメチル-2-[(R)-2-メチルブタノイル]-2,4-シクロヘキサジエン-1-オン(6S)-6-[(3-ブタノイル-2,6-ジヒドロキシ-4-メトキシ-5-メチルフェニル)メチル]-3,5-ジヒドロキシ-4,6-ジメチル-2-[(2R)-2-メチルブタノイル]シクロヘキサ-2,4-ジエン-1-オン
名称をさらに表示
Agrimophol(um)AGRIMOPHOL USP/EP/BP2,4-CYCLOHEXADIEN-1-ONE,6-[[2,6-DIHYDROXY-4-METHOXY-3-METHYL-5-(1-OXOBUTYL)PHENYL]METHYL]-3,5-DIHYDROXY-4,6-DIMETHYL-2-(2-METHYL-1-OXOBUTYL)-2,4-Cyclohexadien-1-one, 6-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(1-oxobutyl)phenyl]methyl]-3,5-dihydroxy-4,6-dimethyl-2-(2-methyl-1-oxobutyl)-

物性

構造計算による物性

XLogP
4.6
極性表面積
141 Ų
水素結合供与体数
4
水素結合受容体数
8
回転可能結合数
9
重原子数
34
形式電荷
0
複雑度
887

物理化学的性質

沸点
138.5 · 138.5-139.0 °C
比重(密度)
1.265 · 1.265±0.06 g/cm3(Predicted)
酸解離定数(Pka)
4.5 · 4.50±1.00(Predicted)
LogP
4.892 · 4.892 (est)
CAS データベース
65792 · 65792-05-4

化学と産業

応用分野 · 2 件

説明This substance is the active ingredient of agrimony, the dry part above the ground of Agrimonia pilosa Ledeb, which is distributed in most areas of China. Its same generic plants include Agrimonia pilosa Ldb. var. nepalensis (D.Don) Nakai, Agrimonia nipponica Koidz. var. occidentalis Skalicky, Agrimonia coreana Nakai, and Agrimonia eupatoria Linn. subsp. asiatica (Juzep.) Skalicky. In recent years, the role of agrimony in the treatment of cancer diseases and other aspects of attention has gradually attracted much attention.Agrimony also contains volatile oil, trace elements, agrimarin, agrimus lactone, tannin, sterols, organic acids, phenolic compounds, flavonoids and glycosides, and other compounds. Among them, the phenolic compounds mainly contain agrimony A, agrimony B, agrimony C, agrimony D, agrimony E, agrimony, pseudoephedrine, and so on.

来歴In folk medicine, the whole agrimony was used to stop bleeding and inflammation sterilization; its rhizome was used to treat intestinal bloody flux, the radical bud to expelling tenia. The clinical application and pharmacological studies have shown that agrimony root has a broad spectrum of anthelmintic effect with high activity and low toxicity.In the early 1970s, the Chinese scientists used lime milk extraction method or petroleum ether as a solvent to separate the extract from the grass buds and further extracted the main ingredient, agrimophol . Animal experiments and clinical applications show that the agrimophol has a broad spectrum of anthelmintic effect with high efficacy, as well as the function of killing schistosomiasis.The chemical structure of agrimophol was determined, and the synthesis was realized . It is synthesized from methyl phloroglucinol.Recent studies have shown that agrimophol has a significant anticancer effect .

サプライヤー3 社

深圳菲斯生物科技有限公司0755-83725681-603
武汉爱默尔特科技有限公司027-888-4366503 13986279625 · [email protected]
Dideu Industries Group Limited+86-29-81148696 +86-15129568250 · [email protected]

関連反応

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化合物ノート

読み込み中…

このページの内容基本情報概要名称と識別子物性化学と産業関連反応化合物ノート
AGRIMOPHOL: 2,4-CYCLOHEXADIEN-1-ONE,6-[[2,6-DIHYDROXY-4-METHOXY-3-METHYL-5-(1-OXOBUTYL)PHENYL]METHYL]-3,5-DIHYDROXY-4,6-DIMETHYL-2-(2-METHYL-1-OXOBUTYL)-,

データベース識別子

CAS
65792-05-4
PubChem CID
442901
DTXSID
DTXSID20984297
ChEBI
CHEBI:2518
Nikkaji
J2.774.592J