Dimethylfraxetin - Moligand™,≥98% , CAS No.6035-49-0

CAS: 6035-49-0 Cat. No.: D646737 Summenformel: C₁₂H₁₂O₅ Molekulargewicht: 236.22 EG-Nummer: 112-421-8 PubChem CID: 3083928

GRADE & PURITY Moligand™, ≥98%

Synonyms

6,7,8,-trimethoxycoumarin | Dimethylfraxetin | SR-05000002478 | BDBM50428439 | InChI=1/C12H12O5/c1-14-8-6-7-4-5-9(13)17-10(7)12(16-3)11(8)15-2/h4-6H,1-3H | 2H-Benzopyran-2-one, 6,7,8-trimethoxy- | AKOS016009536 | KBio3_000862 | NCGC00095436-01 | Di-O-meth

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

Dimethylfraxetin is a Carbonic anhydrase inhibitor, with a K i value of 0.0097 μM.

In Vitro

At CA I there is one stand out compound being Dimethylfraxetin (compound 17), a nanomolar CA I inhibitor. This trimethoxy coumarin is the most potent of any of the NP coumarins across the six CA isozymes of the present study. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:Ki: 0.0097 μM (Carbonic anhydrase)

Specifications

Synonyme

6,7,8,-trimethoxycoumarin | Dimethylfraxetin | SR-05000002478 | BDBM50428439 | InChI=1/C12H12O5/c1-14-8-6-7-4-5-9(13)17-10(7)12(16-3)11(8)15-2/h4-6H,1-3H | 2H-Benzopyran-2-one, 6,7,8-trimethoxy- | AKOS016009536 | KBio3_000862 | NCGC00095436-01 | Di-O-meth

Spezifikationen & Reinheit

Moligand™,≥98%

Biochemische und physiologische Mechanismen

Dimethylfraxetin is a Carbonic anhydrase inhibitor, with a K i value of 0.0097 μM.

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Moligand™

Aktionsart

INHIBITOR

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)OC
• IUPAC Name: 6,7,8-trimethoxychromen-2-one
• InChIKey: RAYQKHLZHPFYEJ-UHFFFAOYSA-N
• INCHI: 1S/C12H12O5/c1-14-8-6-7-4-5-9(13)17-10(7)12(16-3)11(8)15-2/h4-6H,1-3H3
• Isomere SMILES: COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)OC
• PubChem CID: 3083928
• Molekulargewicht: 236.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Klasse Coumarins and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Coumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarins and derivatives
• Alternative Parents: 1-benzopyrans Anisoles Pyranones and derivatives Alkyl aryl ethers Heteroaromatic compounds Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - 1-benzopyran - Anisole - Alkyl aryl ether - Pyranone - Pyran - Benzenoid - Heteroaromatic compound - Lactone - Oxacycle - Ether - Organoheterocyclic compound - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
• 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

Zugehörige Ziele (menschlich)

CA1 Tclin Carbonic anhydrase 1 (1 Activities)

Discover Target: CA1

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

CA2 Tclin Carbonic anhydrase II (17698 Activities)

Discover Target: CA2

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

CA1 Tclin Carbonic anhydrase I (13240 Activities)

Discover Target: CA1

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

CA12 Tclin Carbonic anhydrase XII (6231 Activities)

Discover Target: CA12

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

CA9 Tclin Carbonic anhydrase IX (8255 Activities)

Discover Target: CA9

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

HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

Discover Target: HSD17B10

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

KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

Discover Target: KDM4E

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

HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)

Discover Target: HPGD

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

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

Zugehörige Ziele (nicht menschlich)

Ca7 Carbonic anhydrase VII (3 Activities)

Discover Target: Ca7

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

Ca13 Carbonic anhydrase XIII (322 Activities)

Discover Target: Ca13

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: DMSO : 125 mg/mL (529.17 mM; Need ultrasonic and warming)
• Empfindlichkeit: light & Moisture sensitive
• Flammpunkt (°F): Not applicable
• Flammpunkt (°C): Not applicable
• Molekulargewicht: 236.220 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 236.068 Da
• Monoisotopic Mass: 236.068 Da
• Topological Polar Surface Area: 54.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 314.000
• 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