Anisodamine - Moligand™, ≥97% , CAS No.55869-99-3

CAS: 55869-99-3 Cat. No.: A276242 分子式: C₁₇H₂₃NO₄ 分子量: 305.37 EC番号: 637-239-0

GRADE & PURITY Moligand™, ≥97%

Synonyms

6-Hydroxyhyoscyamine | α-(hydroxymethyl)benzeneacetic acid-6-hydroxy- 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester | [(3S,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

同義語

6-Hydroxyhyoscyamine | α-(hydroxymethyl)benzeneacetic acid-6-hydroxy- 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester | [(3S,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate

仕様と純度

Moligand™, ≥97%

生化学的・生理学的メカニズム

Non-specific cholinergic receptor antagonist. Naturally occurring atropine derivative from Scopolia Tangutica Maxim . Indirectly activates α7 nACh receptors. Active in vivo .

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

注

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

純度

≥97%

名前と識別子

• パブケム・シド: 504764375
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504764375
• カノニカル・スマイル: CN1C2CC(CC1C(C2)O)OC(=O)C(CO)C3=CC=CC=C3
• IUPAC Name: [(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
• InChIKey: WTQYWNWRJNXDEG-RBZJEDDUSA-N
• INCHI: 1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13-,14+,15+,16-/m0/s1
• 異性体SMILES: CN1[C@H]2C[C@@H](C[C@@H]1[C@H](C2)O)OC(=O)[C@H](CO)C3=CC=CC=C3
• 分子量: 305.37
• Reaxy-Rn: 287259
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=287259&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • 分類 Tropane alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• 分類: Tropane alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tropane alkaloids
• Alternative Parents: Beta hydroxy acids and derivatives Piperidines N-alkylpyrrolidines Benzene and substituted derivatives Trialkylamines Secondary alcohols 1,2-aminoalcohols Amino acids and derivatives Cyclic alcohols and derivatives Carboxylic acid esters Azacyclic compounds Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tropane alkaloid - Beta-hydroxy acid - Monocyclic benzene moiety - Hydroxy acid - Piperidine - N-alkylpyrrolidine - Benzenoid - Pyrrolidine - Cyclic alcohol - 1,2-aminoalcohol - Amino acid or derivatives - Carboxylic acid ester - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Alcohol - Primary alcohol - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Amine - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]octane.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

関連ターゲット（人間）

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

関連ターゲット（非人間）

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BCHE Cholinesterase (8742 Activities)

Discover Target: BCHE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble in water to 10 mM
• 分子量: 305.400 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 305.163 Da
• Monoisotopic Mass: 305.163 Da
• Topological Polar Surface Area: 70.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 396.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

参考文献

1. Binjie Wang, Tianyi Chen, Anli Wang, Jiakai Fang, Jiye Wang, Weixuan Yao, Yuanzhao Wu.  (2021)  Anisodamine affects the pigmentation, mineral density, craniofacial area, and eye development in zebrafish embryos.  JOURNAL OF APPLIED TOXICOLOGY,  42  (6): (1067-1077).  [PMID:34967033] [10.1002/jat.4278]

2. Baoxin Zhang, Jingqin Tian, Na Jiang, Guozhu Chai, Hong Quan, Xinghao Han, Hongjun Xie, Fangyuan Zhang, Zhihua Liao, Min Chen, Chao Wang, Xiaozhong Lan.  (2025)  Optimization of Tropane Alkaloids Extraction from Utilizing Response Surface Methodology and Quality Assessment through UPLC Fingerprinting.  ACS Omega,  10  (25): (27137).  [PMID:40621034] [10.1021/acsomega.5c02397]