基本情報
- CAS
76069-41-5- 標準SMILES
COc1cc(OC)c2c(O)c3c(=O)cc(C)oc3c(-c3c4cc(OC)cc(OC)c4c(O)c4c(=O)cc(C)oc34)c2c1- InChIKey
MBDIPBHBEVOYQB-UHFFFAOYSA-N- 分子式
- C32H26O10
- 平均分子量
- 570.5 g/mol
- 単同位体質量
- 570.15259702
概要
Nigerone is a biaryl resulting from the formal oxidative dimerisation of two molecules of 5-hydroxy-6,8-dimethoxy-2-methyl-4H-benzo[g]chromen-4-one to form a single bond linking position 10 of each moiety (the 10Ra enantiomer). It has a role as a mycotoxin, an antifungal agent and an Aspergillus metabolite. It is a member of phenols, a biaryl and a benzochromenone.
名称と識別子
- 優先名称
- Nigerone
- IUPAC
- 5-hydroxy-10-(5-hydroxy-6,8-dimethoxy-2-methyl-4-oxobenzo[g]chromen-10-yl)-6,8-dimethoxy-2-methylbenzo[g]chromen-4-one
名称と別名
NIGERONE76069-41-55-hydroxy-10-(5-hydroxy-6,8-dimethoxy-2-methyl-4-oxobenzo[g]chromen-10-yl)-6,8-dimethoxy-2-methylbenzo[g]chromen-4-one4HV2A2D2Z8DTXSID60226966CHEBI:145950NSC348118NSC-348118(10,10'-Bi-4H-naphtho(2,3-b)pyran)-4,4'-dione, 5,5'-dihydroxy-6,6'-8,8'-tetramethoxy-2,2'-dimethyl-, (S)-(10Ra)-5,5'-dihydroxy-6,6',8,8'-tetramethoxy-2,2'-dimethyl-4H,4'H-[10,10'-bibenzo[g]chromene]-4,4'-dione5,5'-Dihydroxy-6,6',8,8'-tetramethoxy-2,2'-dimethyl-4H,4'H-[10,10'-binaphtho[2,3-b]pyran]-4,4'-dione5,5'-Dihydroxy-6,6',8,8'-tetramethoxy-2,2'-dimethyl[10,10'-bi-4H-naphtho[2,3-b]pyran]-4,4'-dione, 9CI
名称をさらに表示
5-hydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxo-4H-benzo[g]chromen-10-yl}-6,8-dimethoxy-2-methyl-4H-benzo[g]chromen-4-one
データベース識別子
- CAS
76069-41-5- PubChem CID
- 149547
- DTXSID
DTXSID60226966- ChEBI
CHEBI:145950- UNII
- 4HV2A2D2Z8
- Nikkaji
- J2.384.524E、J2.432.787F
物性
構造計算による物性
- XLogP
- 6.3
- 極性表面積
- 130 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 10
- 回転可能結合数
- 5
- 重原子数
- 42
- 形式電荷
- 0
- 複雑度
- 1,030
実験および物理化学的性質
Melting Point330 °C
Physical DescriptionSolid
化学と産業
薬理情報
Cellular LocationsMembrane
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