Allocryptopine - analytical standard , CAS No.485-91-6

CAS: 485-91-6 Cat. No.: A299479 分子式: C₂₁H₂₃NO₅ 分子量: 369.41 EC番号: 207-626-5

GRADE & PURITY Analytical standard

Synonyms

beta-Allocryptopine | EK27J8ROYB | HYBRYAPKQCZIAE-UHFFFAOYSA-N | NSC 404531 | SMR000283023 | 5,7,8,15-Tetrahydro-3,4-dimethoxy-6-methylbenzo(e)(1,3)dioxolo(4,5-k)(3)benzazecin-14(6H)-one | 0XM0448C8J | HMS2735D09 | .beta.-Homochelidonine | .alpha.-Allocry

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

同義語

beta-Allocryptopine | EK27J8ROYB | HYBRYAPKQCZIAE-UHFFFAOYSA-N | NSC 404531 | SMR000283023 | 5,7,8,15-Tetrahydro-3,4-dimethoxy-6-methylbenzo(e)(1,3)dioxolo(4,5-k)(3)benzazecin-14(6H)-one | 0XM0448C8J | HMS2735D09 | .beta.-Homochelidonine | .alpha.-Allocry

仕様と純度

analytical standard

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

分析用標準物質

名前と識別子

• パブケム・シド: 528770159
• カノニカル・スマイル: CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C(=C(C=C4)OC)OC)OCO3
• IUPAC Name: 7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one
• InChIKey: HYBRYAPKQCZIAE-UHFFFAOYSA-N
• INCHI: 1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3
• 異性体SMILES: CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C(=C(C=C4)OC)OC)OCO3
• 分子量: 369.41
• Reaxy-Rn: 97719
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=97719&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• 分類: Protopine alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Protopine alkaloids
• Alternative Parents: Benzodioxoles Aryl alkyl ketones Anisoles Aralkylamines Alkyl aryl ethers Trialkylamines Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Protopine skeleton - Benzodioxole - Anisole - Aryl alkyl ketone - Aryl ketone - Alkyl aryl ether - Aralkylamine - Benzenoid - Ketone - Tertiary amine - Tertiary aliphatic amine - Acetal - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organooxygen compound - Hydrocarbon derivative - Amine - Organic oxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as protopine alkaloids. These are alkaloids with a structure based on a tricyclic protopine formed by oxidative ring fission of protoberberine N-metho salts.
• External Descriptors: a small molecule

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

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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)

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MGC-803 (6426 Activities)

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作用メカニズム

化学的性質と物理的性質

• 分子量: 369.400 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 369.158 Da
• Monoisotopic Mass: 369.158 Da
• Topological Polar Surface Area: 57.200 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 529.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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