4μ8C - ≥98%(HPLC) , CAS No.14003-96-4

CAS: 14003-96-4 Cat. No.: C167186 Molecular Weight: 204.18 EC Number: 808-752-9

GRADE & PURITY ≥98%(HPLC)

Synonyms

IRE1 Inhibitor III | BB 0256929 | HMS3653K06 | 4?8C | F2158-2222 | 8-formyl-7-hydroxy-4-methylcoumarin | IRE1 Inhibitor III | J-007348 | SCHEMBL14398970 | DTXSID50513352 | HMS3865J03 | STK504078 | BCP21011 | NSC 622141 | 4m8C | AKOS000265727 | BDBM5001379

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

IRE1 Inhibitor III | BB 0256929 | HMS3653K06 | 4?8C | F2158-2222 | 8-formyl-7-hydroxy-4-methylcoumarin | IRE1 Inhibitor III | J-007348 | SCHEMBL14398970 | DTXSID50513352 | HMS3865J03 | STK504078 | BCP21011 | NSC 622141 | 4m8C | AKOS000265727 | BDBM5001379

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Blocks substrate access to the active site of IRE1α. Inhibits regulated IRE1-dependent degradation (RIDD) and unconventional spicing of Xbp1 mRNA in response to endopasmic reticulum (ER) stress but has no effect on IRE1 kinase activity.

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Note

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

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504767284
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767284
• Canonical Smiles: CC1=CC(=O)OC2=C1C=CC(=C2C=O)O
• IUPAC Name: 7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde
• InChIKey: RTHHSXOVIJWFQP-UHFFFAOYSA-N
• INCHI: 1S/C11H8O4/c1-6-4-10(14)15-11-7(6)2-3-9(13)8(11)5-12/h2-5,13H,1H3
• Isomeric SMILES: CC1=CC(=O)OC2=C1C=CC(=C2C=O)O
• WGK Germany: 3
• Molecular Weight: 204.18
• Reaxy-Rn: 174380
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=174380&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Coumarins and derivatives
      • Subclass Hydroxycoumarins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Hydroxycoumarins
• Intermediate Tree Nodes: Not available
• Direct Parent: 7-hydroxycoumarins
• Alternative Parents: 1-benzopyrans Pyranones and derivatives Aryl-aldehydes 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Heteroaromatic compounds Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 7-hydroxycoumarin - Benzopyran - 1-benzopyran - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Aryl-aldehyde - Pyran - Benzenoid - Heteroaromatic compound - Vinylogous acid - Lactone - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Organic oxide - Aldehyde - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.
• 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

Associated Targets(Human)

ERN1 Tchem Serine/threonine-protein kinase/endoribonuclease IRE1 (1682 Activities)

Discover Target: ERN1

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

JeKo-1 (376 Activities)

Explore this target

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO: 5 mg/mL, clear (warmed)
• Sensitivity: light sensitive
• Molecular Weight: 204.180 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 204.042 Da
• Monoisotopic Mass: 204.042 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 321.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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