Crotaline - analytical standard, ≥98% , CAS No.315-22-0

CAS: 315-22-0 Cat. No.: C101555 Fórmula: C₁₆H₂₃NO₆ Peso molecular: 325.36 Beilstein Registry Number: 48732 Número CE: 628-506-2

GRAU & PUREZA Analytical standard, ≥98%

Synonyms

(3R,4R,5R,8a1R,13aR)-4,5-Dihydroxy-3,4,5-trimethyl-4,5,8,8a1,10,12,13,13a-octahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione|Monocrotaline

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Monocrotaline is a macrocyclic compound belonging to the pyrrolizine alkaloid family. This ingredient is found naturally in pig poop beans

General description

Liliine is a macrocyclic compound belonging to the pyrrolizidine alkaloid family. This component is naturally found in *Pyrus pyrifolia*. 

Especificações

Sinónimos

(3R,4R,5R,8a1R,13aR)-4,5-Dihydroxy-3,4,5-trimethyl-4,5,8,8a1,10,12,13,13a-octahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione | Monocrotaline

Especificações e pureza

analytical standard, ≥98%

Mecanismos bioquímicos e fisiológicos

Rotaline can induce pulmonary vascular syndrome in rats. This component is known to be toxic and can cause cirrhosis, liver enlargement, sinus syndrome, and right ventricular hypertrophy

Aplicação

Monocrotaline has been used in hydrochloric acid (HCl) injections to induce pulmonary hypertension in laboratory animals

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.

Grau

Analytical standard

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

528776057

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528776057

Sorrisos canónicos

CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(C)O

IUPAC Name

(1R,4R,5R,6R,16R)-5,6-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione

InChIKey

QVCMHGGNRFRMAD-XFGHUUIASA-N

INCHI

1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1

SMILES isoméricas

C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O

WGK Alemanha

3

RTECS

QB3140000

Número UN

1544

Peso molecular

325.36

Beilstein

48732

Reaxy-Rn

628332

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=628332&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyrrolizines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyrrolizines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolizines
• Alternative Parents: N-alkylpyrrolidines Dicarboxylic acids and derivatives Tertiary alcohols Pyrrolines Trialkylamines Lactones Carboxylic acid esters Amino acids and derivatives 1,2-diols Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Pyrrolizine - Dicarboxylic acid or derivatives - N-alkylpyrrolidine - Pyrrolidine - Pyrroline - Tertiary alcohol - 1,2-diol - Amino acid or derivatives - Carboxylic acid ester - Lactone - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Oxacycle - Azacycle - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Amine - Organooxygen compound - Alcohol - Aliphatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as pyrrolizines. These are compounds containing a pyrrolizine moiety, which consists of a pyrrole ring fused to a pyrrolidine ring.
• External Descriptors: Pyrrolizidine alkaloids

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)

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THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

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A204 (242 Activities)

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KB (17409 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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GMNN Tbio Geminin (128009 Activities)

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SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

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SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

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Alvos associados (não humanos)

pol Human immunodeficiency virus type 1 reverse transcriptase (18245 Activities)

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ampC Beta-lactamase AmpC (62480 Activities)

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Pseudomonas aeruginosa (123386 Activities)

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Escherichia coli (133304 Activities)

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Spodoptera littoralis (798 Activities)

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Meloidogyne incognita (862 Activities)

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Rattus norvegicus (775804 Activities)

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Myzus persicae (1112 Activities)

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CHO (4503 Activities)

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Lactuca sativa (1092 Activities)

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BCHE Cholinesterase (8742 Activities)

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Leptinotarsa decemlineata (1161 Activities)

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Rhopalosiphum padi (121 Activities)

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Pratylenchus penetrans (14 Activities)

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Heterodera schachtii (22 Activities)

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Phasmarhabditis hermaphrodita (5 Activities)

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Rhabditis sp. (25 Activities)

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Mecanismos de ação

Propriedades químicas e físicas

• Sensibilidade: Light sensitive；Moisture Sensitive
• Ponto de fusão (°C): 204°C
• Peso molecular: 325.360 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 0
• Exact Mass: 325.153 Da
• Monoisotopic Mass: 325.153 Da
• Topological Polar Surface Area: 96.300 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 575.000
• 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