Aeroplysinin (Aeroplysinin-1) - ≥95% , CAS No.28656-91-9

CAS: 28656-91-9 Cat. No.: A275514 Molecular Weight: 338.98

GRADE & PURITY ≥95%

Synonyms

Aeroplysinin I, (+)- | Aeroplysinin,aplysina aerophoba | AKOS030530966 | CHEBI:80925 | 2, 3,5-dibromo-1,6-dihydroxy-4-methoxy- | 2, 3,5-dibromo-1,6-dihydroxy-4-methoxy-, trans-(+)- | J-017181 | (3,5-dibromo-1,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-yl)a

Storage

Protected from light,Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Store at -20°C. Store In the Dark. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Synonyms

Aeroplysinin I, (+)- | Aeroplysinin, aplysina aerophoba | AKOS030530966 | CHEBI:80925 | 2, 3, 5-dibromo-1, 6-dihydroxy-4-methoxy- | 2, 3, 5-dibromo-1, 6-dihydroxy-4-methoxy-, trans-(+)- | J-017181 | (3, 5-dibromo-1, 6-dihydroxy-4-methoxycyclohexa-2, 4-dien-1-yl)a

Specifications & Purity

≥95%

Biochemical and Physiological Mechanisms

Potent antiangiogenic agent. Inhibits COX-2 expression. Selectivity for endothelial cells. Able to induce apoptosis via capsase activation, chromatin condensation and nuclear fragmentation.

Source

Aplysina aerophoba

Storage

Protected from light, Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Note

This product is supplied in one (or more) pack size which is freeze dried. Therefore the contents may not be readily visible, as they can coat the bottom or walls of the vial. Please see our FAQs and information page for more details on handling. 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.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=C(C(C(C=C1Br)(CC#N)O)O)Br
• IUPAC Name: 2-[(1S,6R)-3,5-dibromo-1,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-yl]acetonitrile
• InChIKey: BGYNLOSBKBOJJD-IUCAKERBSA-N
• INCHI: 1S/C9H9Br2NO3/c1-15-7-5(10)4-9(14,2-3-12)8(13)6(7)11/h4,8,13-14H,2H2,1H3/t8-,9-/m0/s1
• Isomeric SMILES: COC1=C([C@@H]([C@@](C=C1Br)(CC#N)O)O)Br
• Molecular Weight: 338.98
• Reaxy-Rn: 2218075
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2218075&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Alcohols and polyols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Not available
• Direct Parent: Tertiary alcohols
• Alternative Parents: Secondary alcohols Bromohydrins 1,2-diols Vinyl bromides Nitriles Bromoalkenes Organopnictogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Tertiary alcohol - 1,2-diol - Bromohydrin - Halohydrin - Secondary alcohol - Carbonitrile - Nitrile - Bromoalkene - Haloalkene - Vinyl bromide - Vinyl halide - Organohalogen compound - Organobromide - Organonitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic nitrogen compound - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as tertiary alcohols. These are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
• External Descriptors: tertiary alcohol

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

Associated Targets(non-human)

Pseudomonas aeruginosa (123386 Activities)

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

Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in ethanol to 25 mM and in DMSO to 25 mM
• Molecular Weight: 338.980 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 338.893 Da
• Monoisotopic Mass: 336.895 Da
• Topological Polar Surface Area: 73.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 382.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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