Vomifoliol - ≥97% , CAS No.23526-45-6

CAS: 23526-45-6 Cat. No.: V649212 Fórmula: C₁₃H₂₀O₃ Peso molecular: 224.30 PubChem CID: 5280462

GRADE & PURITY ≥97%

Synonyms

(+-)-6-hydroxy-3-oxo-alpha-ionol | (4S)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one | SCHEMBL1243896 | 2-Cyclohexen-1-one, 4-hydroxy-4-((1E,3R)-3-hydroxy-1-butenyl)-3,5,5-trimethyl-, (4S)- | NSC-805019 | Q22911785 | (6S,9R)

Storage

Protected from light,Store at -80°C

Shipped In

Dry ice packs + Cold packs

Visão geral

Vomifoliol, a compound related to abscisie acid (ABA), has a modified 2,4-pentadiene side chain and has activity equal to that displayed by ABA. Vomifoliol exhibits antiacetylcholinesterase activity and displays moderate antileishmanial activity.

Form:Solid

Specifications

Sinónimos

(+-)-6-hydroxy-3-oxo-alpha-ionol | (4S)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one | SCHEMBL1243896 | 2-Cyclohexen-1-one, 4-hydroxy-4-((1E,3R)-3-hydroxy-1-butenyl)-3,5,5-trimethyl-, (4S)- | NSC-805019 | Q22911785 | (6S,9R)

Especificações e pureza

≥97%

Mecanismos bioquímicos e fisiológicos

Vomifoliol, a compound related to abscisie acid (ABA), has a modified 2,4-pentadiene side chain and has activity equal to that displayed by ABA. Vomifoliol exhibits antiacetylcholinesterase activity and displays moderate antileishmanial activity.

Condições de armazenamento de armazenamento

Protected from light,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.

Tipo de ação

INHIBITOR

Pureza

≥97%

Nomes e identificadores

• Sorrisos canónicos: CC1=CC(=O)CC(C1(C=CC(C)O)O)(C)C
• IUPAC Name: (4S)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
• InChIKey: KPQMCAKZRXOZLB-KOIHBYQTSA-N
• INCHI: 1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13-/m1/s1
• SMILES isoméricas: CC1=CC(=O)CC([C@]1(/C=C/[C@@H](C)O)O)(C)C
• CAS alternativo: 50763-73-0,23526-45-6
• PubChem CID: 5280462
• Termos de entrada MeSH: vomifoliol
• Peso molecular: 224.30

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Prenol lipids
      • Subclass Sesquiterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Sesquiterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Sesquiterpenoids
• Alternative Parents: Cyclohexenones Tertiary alcohols Secondary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Sesquiterpenoid - Cyclofarsesane sesquiterpenoid - Megastigmane sesquiterpenoid - Ionone derivative - Cyclohexenone - Tertiary alcohol - Ketone - Secondary alcohol - Cyclic ketone - Alcohol - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Carbonyl group - Aliphatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
• External Descriptors: (6S)-vomifoliol

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)

PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

Discover Target: PTGS2

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

NFATC1 Tchem Nuclear factor of activated T-cells cytoplasmic 1 (86 Activities)

Discover Target: NFATC1

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PPP3CA Tchem Serine/threonine protein phosphatase 2B catalytic subunit, alpha isoform (1831 Activities)

Discover Target: PPP3CA

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HT-29 (80576 Activities)

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MCF7 (126967 Activities)

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N9 (414 Activities)

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OVCAR-3 (48710 Activities)

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A549 (127892 Activities)

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Jurkat (10389 Activities)

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KB (17409 Activities)

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MDA-MB-435 (38290 Activities)

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MDA-MB-231 (73002 Activities)

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RELA Tchem Nuclear factor NF-kappa-B p65 subunit (627 Activities)

Discover Target: RELA

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HIF1A Tchem Hypoxia-inducible factor 1 alpha (6027 Activities)

Discover Target: HIF1A

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NCI-H187 (598 Activities)

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Alvos associados (não humanos)

3T3-L1 (3664 Activities)

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C6 (2371 Activities)

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Splenocyte (1641 Activities)

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Lactuca sativa (1092 Activities)

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PNLIP Pancreatic triacylglycerol lipase (476 Activities)

Discover Target: PNLIP

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Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: DMSO : 50 mg/mL (222.92 mM; Need ultrasonic)
• Peso molecular: 224.300 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 224.141 Da
• Monoisotopic Mass: 224.141 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 352.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1