Protopine - ≥98% , CAS No.130-86-9

CAS: 130-86-9 Cat. No.: P110327 Fórmula: C₂₀H₁₉NO₅ Peso molecular: 353.37 Número CE: 204-999-6

GRADE & PURITY ≥98%

Synonyms

7,13a-Secoberbin-13a-one, 7-methyl-2,3:9,10-bis(methylenedioxy)- | AI3-62909 | P2611 | ACon1_001550 | MFCD00022322 | 15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.04,12.06,10.018,22]tetracosa-1(17),4,6(10),11,18(22),23-hexaen-3-one | Macleyine | 7-

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

7,13a-Secoberbin-13a-one, 7-methyl-2,3:9,10-bis(methylenedioxy)- | AI3-62909 | P2611 | ACon1_001550 | MFCD00022322 | 15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.04,12.06,10.018,22]tetracosa-1(17),4,6(10),11,18(22),23-hexaen-3-one | Macleyine | 7-

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Protected from light,Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

504750837

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504750837

Sorrisos canónicos

CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3

IUPAC Name

15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.04,12.06,10.018,22]tetracosa-1(17),4,6(10),11,18(22),23-hexaen-3-one

InChIKey

GPTFURBXHJWNHR-UHFFFAOYSA-N

INCHI

1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3

SMILES isoméricas

CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3

Peso molecular

353.37

Reaxy-Rn

97707

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=97707&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Classe: Protopine alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Protopine alkaloids
• Alternative Parents: Benzodioxoles Aryl alkyl ketones Aralkylamines Benzenoids Trialkylamines Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Protopine skeleton - Benzodioxole - Aryl ketone - Aryl alkyl ketone - Aralkylamine - Benzenoid - Ketone - Tertiary amine - Tertiary aliphatic amine - Acetal - Oxacycle - Azacycle - Organoheterocyclic compound - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descrição: 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

Alvos associados (humanos)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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ACHE Tclin Acetylcholinesterase (18204 Activities)

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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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HGC-27 (1452 Activities)

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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

Discover Target: KDM4E

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MGC-803 (6426 Activities)

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Alvos associados (não humanos)

Leishmania donovani (89745 Activities)

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Trypanosoma cruzi (99888 Activities)

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Trypanosoma brucei rhodesiense (7991 Activities)

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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)

Discover Target: fba

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

Impa1 Inositol monophosphatase 1 (16203 Activities)

Discover Target: Impa1

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Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Insoluble in water; Soluble in chloroform; Slightly soluble in ethanol and benzene; Very slightly soluble ether, alcohol
• Sensibilidade: Light & heat sensitive.
• Rotação específica [α]: 0°(C=0.55,CHCl3)
• Ponto de fusão (°C): 206°C
• Peso molecular: 353.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 353.126 Da
• Monoisotopic Mass: 353.126 Da
• Topological Polar Surface Area: 57.200 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 542.000
• 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C, protected from light. The material is light-sensitive — keep it in its original opaque or amber container.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 130-86-9, the molecular formula is C20H19NO5, and the molecular weight is 353.37 g/mol. InChIKey GPTFURBXHJWNHR-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.