基本情報
- CAS
183239-75-0- 標準SMILES
C/C=C/C=C/C1=CC2=C(CO1)C(=O)[C@](C)(O)[C@H](O)C2- InChIKey
GFTDIFRKHSPLIX-VNLWOOSYSA-N- 分子式
- C15H18O4
- 平均分子量
- 262.3 g/mol
- 単同位体質量
- 262.12050905
概要
Harziphilone is a member of the class of isochromanes that is 1,5,6,7-tetrahydro-8H-isochromen-8-one substituted by hydroxy groups at positions 6 and 7, a methyl group at position 7 and a penta-1,3-dien-1-yl moiety at position 3. Isolated from the fermentation broth of Trichoderma harzianum, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a tertiary alpha-hydroxy ketone, a diol, a member of isochromanes, an enone and an aromatic ketone.
名称と識別子
- 優先名称
- rel-(6R,7R)-1,5,6,7-Tetrahydro-6,7-dihydroxy-7-methyl-3-(1E,3E)-1,3-pentadien-1-yl-8H-2-benzopyran-8-one
- IUPAC
- (6R,7R)-6,7-dihydroxy-7-methyl-3-[(1E,3E)-penta-1,3-dienyl]-5,6-dihydro-1H-isochromen-8-one
- 英語名
- 8H-2-Benzopyran-8-one,1,5,6,7-tetrahydro- 6,7-dihydroxy-7-methyl-3-(1E,3E)-1,3- pentadienyl-,(6R,7R)-rel-
- 分子式
- C15H18O4
- 分子量
- 262.3
名称と別名
Harziphilone183239-75-0(6R,7R)-6,7-dihydroxy-7-methyl-3-[(1E,3E)-penta-1,3-dienyl]-5,6-dihydro-1H-isochromen-8-oneCHEBI:66006DTXSID801111535rel-(6R,7R)-6,7-dihydroxy-7-methyl-3-[(1E,3E)-penta-1,3-dien-1-yl]-1,5,6,7-tetrahydro-8H-isochromen-8-onerel-(6R,7R)-1,5,6,7-Tetrahydro-6,7-dihydroxy-7-methyl-3-(1E,3E)-1,3-pentadien-1-yl-8H-2-benzopyran-8-one(6R,7R)-6,7-dihydroxy-7-methyl-3-((1E,3E)-penta-1,3-dienyl)-5,6-dihydro-1H-isochromen-8-onerel-(6R,7R)-6,7-dihydroxy-7-methyl-3-((1E,3E)-penta-1,3-dien-1-yl)-1,5,6,7-tetrahydro-8H-isochromen-8-oneRefChem:930628DTXCID001543148orb3024445
名称をさらに表示
8H-2-Benzopyran-8-one,1,5,6,7-tetrahydro- 6,7-dihydroxy-7-methyl-3-(1E,3E)-1,3- pentadienyl-,(6R,7R)-rel-
SCHEMBL20199899HY-N14625TN10476Q27134510(6R,7R)-6,7-Dihydroxy-7-methyl-3-[(1E,3E)-penta-1,3-dien-1-yl]-1,5,6,7-tetrahydro-8H-2-benzopyran-8-one
物性
構造計算による物性
- XLogP
- 0.8
- 極性表面積
- 66.8 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
- 2
- 重原子数
- 19
- 形式電荷
- 0
- 複雑度
- 510
物理化学的性質
- 沸点
- 473.367 · 473.367±45.00 °C(Press: 760.00 Torr)(predicted)
- 比重(密度)
- 1.246 · 1.246±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 酸解離定数(Pka)
- 12.009 · 12.009±0.60(predicted)
化学と産業
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