Nostocarboline
基本情報
- CAS
874440-44-5- 標準SMILES
C[n+]1ccc2c(c1)[nH]c1ccc(Cl)cc12- InChIKey
RGQUDRQSJYJYAQ-UHFFFAOYSA-O- 分子式
- C12H10ClN2+
- 平均分子量
- 217.67 g/mol
- 単同位体質量
- 217.053251
概要
Nostocarboline is a member of the class of beta-carbolines that is 9H-beta-carbolin-2-ium substituted by a chloro group at position 6 and a methyl group at position 2. It is isolated from a fresh water cyanobacterium Nostoc 78-12A and acts as an inhibitor of butyrylcholinesterase. It has a role as a metabolite, an EC 3.1.1.8 (cholinesterase) inhibitor and an antimalarial. It is an alkaloid, an organic cation, an organochlorine compound and a member of beta-carbolines.
名称と識別子
- 優先名称
- Nostocarboline
- IUPAC
- 6-chloro-2-methyl-9H-pyrido[3,4-b]indol-2-ium
名称と別名
Nostocarboline6-chloro-2-methyl-9H-pyrido[3,4-b]indol-2-ium6-chloro-2-methyl-9H-beta-carbolin-2-iumCHEBI:66637DTXSID3013337866-chloro-2-methyl-9H-pyrido(3,4-b)indol-2-iumRefChem:166753DTXCID501763179CHEMBL499836Nostacarboline Iodide8T4H92L2XHCHEMBL447172
名称をさらに表示
BDBM50263009MPT0894344MPT-08943446-Chloro-2-methyl-9H-pyrido[3,4-b]indolium9H-Pyrido[3,4-b]indolium, 6-chloro-2-methyl-Q15634138874440-44-5InChI=1/C12H9ClN2/c1-15-5-4-9-10-6-8(13)2-3-11(10)14-12(9)7-15/h2-7H,1H3/p+
データベース識別子
- CAS
874440-44-5- PubChem CID
- 5326150
- DTXSID
DTXSID301333786- ChEMBL
CHEMBL447172、CHEMBL499836- ChEBI
CHEBI:66637- UNII
- 8T4H92L2XH
- Nikkaji
- J2.269.350F
物性
構造計算による物性
- XLogP
- 3.1
- 極性表面積
- 19.7 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 0
- 回転可能結合数
- 0
- 重原子数
- 15
- 形式電荷
- 1
- 複雑度
- 246
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