ヘルキノリン

Herkinorin

HCID 11431898CAS 862073-77-6

部分構造検索類似構造を探す

基本情報

標準SMILES: COC(=O)[C@@H]1C[C@H](OC(=O)c2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: PYDQMXRFUVDCHC-XAGHGKQISA-N
分子式: C28H30O8
平均分子量: 494.5 g/mol
単同位体質量: 494.19406792

概要

structure in first source

名称と識別子

優先名称: Herkinorin
IUPAC: methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-benzoyloxy-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
現地名: ヘルキノリン
英語名: Herkinorin
分子式: C28H30O8
分子量: 494.53

名称と別名

herkinorin862073-77-6BF3DNCA methyl ester5XN29VGR249-(benzoyloxy)-2-(3-furanyl)dodecahydro-6a,10b-dimethyl-4,10-dioxo-2H-naphtho(2,1-c)pyran-7-carboxylic acid methyl esterDTXSID30235444RefChem:145800DTXCID30157935UNII-5XN29VGR24CHEMBL363324methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-benzoyloxy-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylateorb1700407

名称をさらに表示

ヘルキノリンメチル (2S,4aR,6aR,7R,9S,10aS,10bR)-9-(ベンゾイルオキシ)-2-(フラン-3-イル)-6a,10b-ジメチル-4,10-ジオキソ-ドデカヒドロ-1H-ナフト[2,1-c]ピラン-7-カルボキシラート2β-(3-フリル)-4,10-ジオキソ-6aα,10bα-ジメチル-9α-(ベンゾイルオキシ)-1,2,4aβ,5,6,6a,7,8,9,10,10aβ,10b-ドデカヒドロ-4H-ナフト[2,1-c]ピラン-7α-カルボン酸メチルHerkinorin, mu opioid agonist2H-Naphtho[2,1-c]pyran-7-carboxylic acid, 9-(benzoyloxy)-2-(3-furanyl)dodecahydro-6a,10b-dimethyl-4,10-dioxo-, methyl ester, (2S,4aR,6aR,7R,9S,10aS,10bR)-

SCHEMBL3540059PYDQMXRFUVDCHC-XAGHGKQISA-NC28H30O8BDBM50170678MFCD10574986AKOS040748524DA-74096HY-121415

データベース識別子

CAS: 862073-77-6
PubChem CID: 11431898
DTXSID: DTXSID30235444
ChEMBL: CHEMBL363324
UNII: 5XN29VGR24
Nikkaji: J3.329.287B

物性

構造計算による物性

XLogP: 4.2
極性表面積: 109 Å²
水素結合供与体数: 0
水素結合受容体数: 8
回転可能結合数: 6
重原子数: 36
形式電荷: 0
複雑度: 909

物理化学的性質

融点: 165 · 165-170 °C
沸点: 635.6 · 635.6±55.0 °C(Predicted)
比重(密度): 1.3 · 1.30±0.1 g/cm3(Predicted)
貯蔵温度: -20 °C · -20°C
溶解性: 1 mg/ml; · Acetonitrile: 1 mg/ml; DMF: 1 mg/ml; DMF:PBS(pH 7.2)(1:1): 0.5 mg/ml; DMSO: 2 mg/ml
外見: A crystalline solid
色: white

安全と法規制

安全データ

wgk: WGK 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

説明Herkinorin (Item No. 20925) is an analytical reference standard that is functionally categorized as an opioid. It is a natural neoclerodane diterpene from S. divinorum that preferentially activates the μ-opioid receptor. Unlike the peptide DAMGO , herkinorin activates μ-opioid receptors without inducing arrestin-mediated receptor internalization. Herkinorin has antinociceptive effects in rats. It has been identified as a novel psychoactive substance in multiple agitated emergency department patients screened in a non-targeted manner. This product is intended for research and forensic applications.

使用Herkinorin is an opioid analgesic and an analogue of Salvinorin A (S100900). Salvinorin A is a potent and selective kappa-opioid receptor agonist.

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