Selamectin - 10mM in DMSO , CAS No.220119-17-5

CAS: 220119-17-5 Cat. No.: S580522 Fórmula: C₄₃H₆₃NO₁₁ Peso molecular: 769.96 Número CE: 815-979-7 PubChem CID: 9578507

GRAU & PUREZA 10mM in DMSO

Synonyms

CAS-165108-07-6 | Selamectin (USAN/INN) | STRONGHOLD PLUS COMPONENT SELAMECTIN | (1R,4S,5'S,6R,6'S,8R,10E,12S,13S,14E,16E,20R,21Z,24S)-6'-cyclohexyl-24-hydroxy-21-hydroxyimino-12-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetrame

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Especificações

Sinónimos

CAS-165108-07-6 | Selamectin (USAN/INN) | STRONGHOLD PLUS COMPONENT SELAMECTIN | (1R,4S,5'S,6R,6'S,8R,10E,12S,13S,14E,16E,20R,21Z,24S)-6'-cyclohexyl-24-hydroxy-21-hydroxyimino-12-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetrame

Especificações e pureza

10mM in DMSO

Mecanismos bioquímicos e fisiológicos

Selamectin is a veterinary parasiticide and anthelminthic. Its mechanism of action is by activating glutamate-gated chloride channels at muscle synapses.

Condições de armazenamento de armazenamento

Store at -80°C

Enviado em

Dry ice packs + Cold packs

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

Nomes e identificadores

Sorrisos canónicos

CC1CCC2(CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5=NO)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)O)OC)C)OC1C7CCCCC7

IUPAC Name

(1R,4S,5'S,6R,6'S,8R,10E,12S,13S,14E,16E,20R,21Z,24S)-6'-cyclohexyl-24-hydroxy-21-hydroxyimino-12-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one

InChIKey

AFJYYKSVHJGXSN-XHKIUTQPSA-N

INCHI

1S/C43H63NO11/c1-24-11-10-14-30-23-50-40-36(44-48)27(4)19-33(43(30,40)47)41(46)52-32-20-31(16-15-25(2)38(24)53-35-21-34(49-6)37(45)28(5)51-35)54-42(22-32)18-17-26(3)39(55-42)29-12-8-7-9-13-29/h10-11,14-15,19,24,26,28-29,31-35,37-40,45,47-48H,7-9,12-13,16-18,20-23H2,1-6H3/b11-10+,25-15+,30-14+,44-36-/t24-,26-,28-,31+,32-,33-,34-,35-,37-,38-,39-,40+,42+,43+/m0/s1

SMILES isoméricas

C[C@H]1CC[C@]2(C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]\5[C@@]4([C@@H](C=C(/C5=N/O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)\C)O[C@@H]1C7CCCCC7

PubChem CID

9578507

Peso molecular

769.96

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Macrolides and analogues
      • Subclass Milbemycins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Macrolides and analogues
• Subclass: Milbemycins
• Intermediate Tree Nodes: Not available
• Direct Parent: Milbemycins
• Alternative Parents: O-glycosyl compounds Ketals Monosaccharides Oxanes Tertiary alcohols Ketoximes Tetrahydrofurans Lactones Carboxylic acid esters Secondary alcohols Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Organopnictogen compounds Organic oxides Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Milbemycin - Glycosyl compound - O-glycosyl compound - Ketal - Monosaccharide - Oxane - Tetrahydrofuran - Tertiary alcohol - Ketoxime - Carboxylic acid ester - Lactone - Secondary alcohol - Acetal - Carboxylic acid derivative - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Oxacycle - Organoheterocyclic compound - Oxime - Organopnictogen compound - Organic oxygen compound - Organic oxide - Alcohol - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Aliphatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as milbemycins. These are a group of macrolides with a structure containing a 16-membered lactone ring fused to a 1,7-dioxaspiroundecane ring system and to either a benzofuran (or hydrogenated derivative thereof). In some cases (e.g. Milbemycin E), the tetrahydrofuranyl ring is missing. Milbemycins can be o-glycosylated at C13 to form Avermectins. Milbemycins are produced by Streptomyces species.
• 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

Alvos associados (humanos)

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

Discover Target: SLCO1B1

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

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

Discover Target: SLCO1B3

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

Alvos associados (não humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Canis familiaris (36305 Activities)

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

Dengue virus type 2 NS3 protein (2214 Activities)

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: DMSO: 2 mg/mL, clear
• Peso molecular: 770.000 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 4
• Exact Mass: 769.44 Da
• Monoisotopic Mass: 769.44 Da
• Topological Polar Surface Area: 155.000 Ų
• Heavy Atom Count: 55
• Formal Charge: 0
• Complexity: 1550.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 14
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 4
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 4
• Covalently-Bonded Unit Count: 1