Isoliquiritin - 10mM in DMSO , CAS No.5041-81-6

CAS: 5041-81-6 Cat. No.: I580422 Summenformel: C₂₁H₂₂O₉ Molekulargewicht: 418.39

QUALITÄT & REINHEIT 10mM in DMSO

Synonyms

Carboxycyclopropylamine | NSC 6493 | 2-PROPEN-1-ONE, 1-(2,4-DIHYDROXYPHENYL)-3-(4-(.BETA.-D-GLUCOPYRANOSYLOXY)PHENYL)-, (2E)- | AC-34973 | C16978 | I1144 | UNII-2Y348H1V4W | YNWXJFQOCHMPCK-LXGDFETPSA-N | s9293 | SCHEMBL676338 | Neoisoliquiritigenin | Isol

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Spezifikationen

Synonyme

Carboxycyclopropylamine | NSC 6493 | 2-PROPEN-1-ONE, 1-(2,4-DIHYDROXYPHENYL)-3-(4-(.BETA.-D-GLUCOPYRANOSYLOXY)PHENYL)-, (2E)- | AC-34973 | C16978 | I1144 | UNII-2Y348H1V4W | YNWXJFQOCHMPCK-LXGDFETPSA-N | s9293 | SCHEMBL676338 | Neoisoliquiritigenin | Isol

Spezifikationen & Reinheit

10mM in DMSO

Storage

Store at -80°C

Verschickt in

Dry ice packs + Cold packs

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

Namen und Kennungen

Pubchem Sid

528771778

Kanonisches Lächeln

C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O

IUPAC Name

(E)-1-(2,4-dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one

InChIKey

YNWXJFQOCHMPCK-LXGDFETPSA-N

INCHI

1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-5-1-11(2-6-13)3-8-15(24)14-7-4-12(23)9-16(14)25/h1-9,17-23,25-28H,10H2/b8-3+/t17-,18-,19+,20-,21-/m1/s1

Isomere SMILES

C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

Molekulargewicht

418.39

Reaxy-Rn

54620132

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=54620132&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Klasse Flavonoids
      • Subclass Flavonoid glycosides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Flavonoids
• Subclass: Flavonoid glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Flavonoid O-glycosides
• Alternative Parents: 2'-Hydroxychalcones Cinnamylphenols Phenolic glycosides Hexoses O-glycosyl compounds Benzoyl derivatives Styrenes Aryl ketones Resorcinols Phenol ethers Phenoxy compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Oxanes Acryloyl compounds Vinylogous acids Enones Secondary alcohols Polyols Oxacyclic compounds Acetals Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Flavonoid o-glycoside - 2'-hydroxychalcone - Linear 1,3-diarylpropanoid - Phenolic glycoside - Cinnamylphenol - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - Benzoyl - Phenoxy compound - Phenol ether - Resorcinol - Styrene - Aryl ketone - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monosaccharide - Oxane - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Enone - Acryloyl-group - Alpha,beta-unsaturated ketone - Ketone - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Polyol - Acetal - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Alcohol - Primary alcohol - Organic oxide - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as flavonoid o-glycosides. These are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.
• External Descriptors: Chalcones and dihydrochalcones

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)

AKR1B1 Tclin Aldose reductase (1 Activities)

Discover Target: AKR1B1

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

AKR1B1 Tclin Aldose reductase (1404 Activities)

Discover Target: AKR1B1

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

Zugehörige Ziele (nicht menschlich)

DPP4 Dipeptidyl peptidase IV (11 Activities)

Discover Target: DPP4

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

Ptpn1 Protein-tyrosine phosphatase 1B (270 Activities)

Discover Target: Ptpn1

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Heat sensitive
• Schmelzpunkt (°C): 185-186 °C
• Molekulargewicht: 418.400 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 418.126 Da
• Monoisotopic Mass: 418.126 Da
• Topological Polar Surface Area: 157.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 589.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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