Brassinin - ≥96% , CAS No.105748-59-2

CAS: 105748-59-2 Cat. No.: B591274 Fórmula: C₁₁H₁₂N₂S₂ Peso molecular: 236.36

GRAU & PUREZA ≥96%

Synonyms

Carbamodithioic acid, (1H-indol-3-ylmethyl)-, methyl ester | DTXSID30909714 | SCHEMBL849773 | N-(1H-indol-3-ylmethyl)(methylsulfanyl)carbothioamide | CARBAMODITHIOIC ACID, N-(1H-INDOL-3-YLMETHYL)-, METHYL ESTER | CCRIS 7485 | Brassinin, >=98% (HPLC) | Bra

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Visão geral

Brassinin is a phytoalexin found in Chinese cabbage. An effective inhibitor of stage two skin carcinogenesis. Brassinin is an inducer of Phase II enzymes and inhibitor of chemically induced carcinogenesis.
An effective inhibitor against two stage skin carcinogenesis. An inducer of Phase II enzymes and inhibitor of chemically induced carcinogenesis.

Especificações

Sinónimos

Carbamodithioic acid, (1H-indol-3-ylmethyl)-, methyl ester | DTXSID30909714 | SCHEMBL849773 | N-(1H-indol-3-ylmethyl)(methylsulfanyl)carbothioamide | CARBAMODITHIOIC ACID, N-(1H-INDOL-3-YLMETHYL)-, METHYL ESTER | CCRIS 7485 | Brassinin, >=98% (HPLC) | Bra

Especificações e pureza

≥96%

Mecanismos bioquímicos e fisiológicos

rassinin is a phytoalexin isolated from cruciferous vegetables that exhibits anticancer, chemopreventive, antiproliferative and antifungal activities. In lung cancer cells, brassinin inhibits constitutive and IL-6-inducible STAT3 signaling through modulat

Condições de armazenamento de armazenamento

Store at -20°C,Argon charged

Enviado em

Ice chest + Ice pads

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

Nota

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.

Pureza

≥96%

Nomes e identificadores

Pubchem Sid

528775141

Sorrisos canónicos

CSC(=S)NCC1=CNC2=CC=CC=C21

IUPAC Name

methyl N-(1H-indol-3-ylmethyl)carbamodithioate

InChIKey

QYKQWFZDEDFELK-UHFFFAOYSA-N

INCHI

1S/C11H12N2S2/c1-15-11(14)13-7-8-6-12-10-5-3-2-4-9(8)10/h2-6,12H,7H2,1H3,(H,13,14)

SMILES isoméricas

CSC(=S)NCC1=CNC2=CC=CC=C21

Peso molecular

236.36

Reaxy-Rn

3611293

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3611293&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-alkylindoles
• Alternative Parents: Substituted pyrroles Benzenoids Heteroaromatic compounds Dithiocarbamic acid esters Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-alkylindole - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Dithiocarbamic acid ester - Pyrrole - Azacycle - Sulfenyl compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
• External Descriptors: dithiocarbamic ester - indole phytoalexin

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)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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CCRF-CEM (65223 Activities)

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K562 (73714 Activities)

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MCF7 (126967 Activities)

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A549 (127892 Activities)

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A-431 (6446 Activities)

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Jurkat (10389 Activities)

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HeLa (62764 Activities)

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MDA-MB-231 (73002 Activities)

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IDO1 Tchem Indoleamine 2,3-dioxygenase (6650 Activities)

Discover Target: IDO1

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POLK Tbio DNA polymerase kappa (8653 Activities)

Discover Target: POLK

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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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Alvos associados (não humanos)

Plenodomus lingam (178 Activities)

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BCHE Cholinesterase (8742 Activities)

Discover Target: BCHE

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Sclerotinia sclerotiorum (877 Activities)

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Mapt Microtubule-associated protein tau (6 Activities)

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FTL Ferritin light chain (43324 Activities)

Discover Target: FTL

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Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: DMSO: 20 mg/mL, clear
• Sensibilidade: air sensitive
• Peso molecular: 236.400 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 236.044 Da
• Monoisotopic Mass: 236.044 Da
• Topological Polar Surface Area: 85.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 233.000
• 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