基本情報
- CAS
158081-97-1- 標準SMILES
C=C(Cc1ccc2c(c1)OCO2)C(=C)Cc1ccc(O)cc1O- InChIKey
HFSAUGRJONZEDN-UHFFFAOYSA-N- 分子式
- C19H18O4
- 平均分子量
- 310.3 g/mol
- 単同位体質量
- 310.12050905
概要
Anolignan A is a lignan that consists of buta-1,3-diene substituted by a 2,4-dihydroxybenzyl group at position 2 and a 1,3-benzodioxol-5-ylmethyl group at position 3. It is isolated from the ground stems of Anogeissus acuminata and exhibits anti-HIV activity by inhibiting HIV-1 reverse transcriptase enzyme. It has a role as a metabolite and a HIV-1 reverse transcriptase inhibitor. It is a lignan, a member of resorcinols and a member of benzodioxoles.
名称と識別子
- 優先名称
- Anolignan A
- IUPAC
- 4-[3-(1,3-benzodioxol-5-ylmethyl)-2-methylidenebut-3-enyl]benzene-1,3-diol
- 英語名
- anolignan A
- 分子式
- C19H18O4
- 分子量
- 310.34
名称と別名
Anolignan A158081-97-1F7IFG6J8RNNSC-665937CHEBI:65410DTXSID601663732-(2',4'-Dihydroxybenzyl)-3-(3'',4''-methylenedioxybenzyl)-1,3-butadiene4-[3-(1,3-benzodioxol-5-ylmethyl)-2-methylidenebut-3-enyl]benzene-1,3-diol1,3-Benzenediol, 4-(3-(1,3-benzodioxol-5-ylmethyl)-2-methylene-3-butenyl)-4-(3-(1,3-BENZODIOXOL-5-YLMETHYL)-2-METHYLENE-3-BUTEN-1-YL)-1,3-BENZENEDIOL4-[3-(1,3-benzodioxol-5-ylmethyl)-2-methylidenebut-3-en-1-yl]benzene-1,3-diol4-(3-(1,3-benzodioxol-5-ylmethyl)-2-methylidenebut-3-en-1-yl)benzene-1,3-diol
名称をさらに表示
1,3-Benzenediol, 4-[3-(1,3-benzodioxol-5-ylmethyl)-2-methylene-3-buten-1-yl]-
4-(3-(1,3-benzodioxol-5-ylmethyl)-2-methylidenebut-3-enyl)benzene-1,3-diolRefChem:112906DTXCID2088864NSC6659372-(2',4'-dihydroxybenzyl)-3-(3'',4''-methylenedioxybenzyl)- 1,3-butadiene2-(2,4-Dihydroxybenzyl)-3-(3,4-methylenedioxybenzyl)-1,3-butadieneNSC 665937UNII-F7IFG6J8RN
データベース識別子
物性
構造計算による物性
- XLogP
- 5.3
- 極性表面積
- 58.9 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 4
- 回転可能結合数
- 5
- 重原子数
- 23
- 形式電荷
- 0
- 複雑度
- 447
物理化学的性質
- 沸点
- 513.1 · 513.1±45.0 °C(Predicted)
- 比重(密度)
- 1.257 · 1.257±0.06 g/cm3(Predicted)
- 酸解離定数(Pka)
- 9.77 · 9.77±0.35(Predicted)
化学と産業
サプライヤー1 社
CHEMICAL LAND21[email protected]
補足説明
定義ChEBI: A lignan that consists of buta-1,3-diene substituted by a 2,4-dihydroxybenzyl group at position 2 and a 1,3-benzodioxol-5-ylmethyl group at position 3. It is isolated from the ground stems of Anogeissus acuminata and exhibits anti-HIV activity by inhibiting HIV-1 reverse transcriptase enzyme.
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