Diacetoxyscirpenol-13C19 - 25μg/mL in acetonitrile , CAS No.2270-40-8

CAS: 2270-40-8 Cat. No.: D299696 Formula: C₁₉H₂₆O₇ Peso molecolare: 366.41 Numero EC: 218-873-3

GRADE & PURITY 25μg/mL in acetonitrile

Synonyms

Diacetoxyscirpenol|2270-40-8|Anguidin|Anguidine|4,15-Di-O-acetylscirpenol|4,15-Diacetoxyscirpen-3-ol|MLS000863617|UYL28I099N|4,15-Diacetoxyscirp-9-en-3-ol|SMR000440757|4,15-Diacetoxyscirpenol|NSC 141537|NSC-141537|Scirpenetriol 4,15-diacetate|MM 4462|Scir

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinonimi

Diacetoxyscirpenol | 2270-40-8 | Anguidin | Anguidine | 4,15-Di-O-acetylscirpenol | 4,15-Diacetoxyscirpen-3-ol | MLS000863617 | UYL28I099N | 4,15-Diacetoxyscirp-9-en-3-ol | SMR000440757 | 4,15-Diacetoxyscirpenol | NSC 141537 | NSC-141537 | Scirpenetriol 4,15-diacetate | MM 4462 | Scir

Specifiche e purezza

25μg/mL in acetonitrile

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Nomi e identificatori

• Sorrisi canonici: CC1=CC2C(CC1)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C
• IUPAC Name: [(1S,2R,7R,9R,10R,11S,12S)-11-acetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
• InChIKey: AUGQEEXBDZWUJY-NMAPUUFXSA-N
• INCHI: 1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14-,15-,16-,17-,18-,19+/m1/s1
• Isomeri SMILES: CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
• WGK Germania: 2
• Peso molecolare: 366.41
• Reaxy-Rn: 38538014
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38538014&ln=

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: Trichothecenes
• Alternative Parents: Oxepanes Oxanes Dicarboxylic acids and derivatives Secondary alcohols Cyclic alcohols and derivatives Carboxylic acid esters Oxacyclic compounds Epoxides Dialkyl ethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Trichothecene skeleton - Oxepane - Dicarboxylic acid or derivatives - Oxane - Cyclic alcohol - Carboxylic acid ester - Secondary alcohol - Carboxylic acid derivative - Dialkyl ether - Oxirane - Ether - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Carbonyl group - Alcohol - Organooxygen compound - Organic oxygen compound - Organic oxide - Aliphatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as trichothecenes. These are sesquiterpene mycotoxins structurally characterized by the presence of an epoxide ring and a benzopyran derivative with a variant number of hydroxyl, acetyl, or other substituents. The most important structural features causing the biological activities of trichothecenes are the 12,13-epoxy ring, the presence of hydroxyl or acetyl groups at appropriate positions on the trichothecene nucleus and the structure and position of the side-chain.
• 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

Obiettivi associati (umani)

XBP1 Tchem X-box-binding protein 1 (1 Activities)

Discover Target: XBP1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ACHE Tclin Acetylcholinesterase (18204 Activities)

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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

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A498 (42825 Activities)

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CCRF-CEM (65223 Activities)

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COLO 205 (50209 Activities)

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HL-60 (67320 Activities)

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K562 (73714 Activities)

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M14 (47487 Activities)

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MCF7 (126967 Activities)

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MOLT-4 (49676 Activities)

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RXF 393 (41971 Activities)

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SK-MEL-2 (46422 Activities)

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UACC-62 (47335 Activities)

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786-0 (47912 Activities)

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A549 (127892 Activities)

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NCI-H125 (67 Activities)

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HCT-116 (91556 Activities)

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Jurkat (10389 Activities)

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MDA-MB-435 (38290 Activities)

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MDA-N (28205 Activities)

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NCI-H226 (44470 Activities)

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NCI-H522 (44358 Activities)

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HCT-15 (51914 Activities)

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HTT Tchem Huntingtin (19182 Activities)

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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SNCA Tchem Alpha-synuclein (10960 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

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NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)

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GMNN Tbio Geminin (128009 Activities)

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RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)

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microRNA 21 (64692 Activities)

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XBP1 Tchem X-box-binding protein 1 (1001 Activities)

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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

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

IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

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Obiettivi associati (non umani)

Saccharomyces cerevisiae (19171 Activities)

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Plasmodium falciparum (966862 Activities)

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Mus musculus (284745 Activities)

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L1210 (27553 Activities)

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L5178Y (1809 Activities)

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MC-38 (857 Activities)

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BCHE Cholinesterase (8742 Activities)

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Giardia (1682 Activities)

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

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NS1 Nonstructural protein 1 (33327 Activities)

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TIM10 Mitochondrial import inner membrane translocase subunit TIM10 (1435 Activities)

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Ddit3 DNA damage-inducible transcript 3 protein (953 Activities)

Discover Target: Ddit3

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vpr Aberrant vpr protein (14595 Activities)

Discover Target: vpr

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Sensibilità: light sensitive
• Punto di infiammabilità (°F): 5°C
• Punto di infiammabilità (°C): 5°C
• Punto di fusione (°C): 160°C- 164°C
• Peso molecolare: 366.400 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 366.168 Da
• Monoisotopic Mass: 366.168 Da
• Topological Polar Surface Area: 94.600 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 687.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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

Riferimenti

1. Mingming Chen, Bihang Su, Huiying Wu, Yawen Dai, Tianwen Chen, Fengfu Fu, Zhenyu Lin, Yongqiang Dong.  (2023)  Hydrogel SERS chip with strong localized surface plasmon resonance for sensitive and rapid detection of T-2 toxin.  TALANTA,      [PMID:37879204] [10.1016/j.talanta.2023.125329]

2. Jiana Lin, Gongke Li, Yuling Hu, Qisheng Zhong.  (2024)  Host-guest mediated recognition and rapid extraction of Fusarium mycotoxins in cereals by nickel ferrite magnetic calix[4]arene-derived covalent organic framework fabricated in room-temperature.  FOOD CHEMISTRY,      [PMID:39522376] [10.1016/j.foodchem.2024.141887]

Domande frequenti

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

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 2270-40-8, the molecular formula is C19H26O7, and the molecular weight is 366.41 g/mol. InChIKey AUGQEEXBDZWUJY-NMAPUUFXSA-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.