Demethylwedelolactone - Moligand™,≥99% , CAS No.6468-55-9

CAS: 6468-55-9 Cat. No.: D647982 Fórmula: C₁₅H₈O₇ Peso molecular: 300.23 PubChem CID: 5489605

GRADE & PURITY Moligand™, ≥99%

Synonyms

MS-24319 | A867843 | Norwedelolactone | AKOS015897135 | CHEBI:191036 | SCHEMBL3364302 | HY-N2028 | 1,3,8,9-TETRAHYDROXY-6H-BENZOFURO(3,2-C)(1)BENZOPYRAN-6-ONE | DTXSID00214968 | UXN2KXV8BB | 1,3,8,9-Tetrahydroxycoumestan | ZB1880 | desmethylwedelolactone

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Demethylwedelolactone is a naturally occurring coumestan isolated from Eclipta alba . Demethylwedelolactone is a potent trypsin inhibitor with an IC 50 of 3.0 μM. Demethylwedelolactone suppresses cell motility and cell invasion of breast cancer cell

Specifications

Sinónimos

MS-24319 | A867843 | Norwedelolactone | AKOS015897135 | CHEBI:191036 | SCHEMBL3364302 | HY-N2028 | 1,3,8,9-TETRAHYDROXY-6H-BENZOFURO(3,2-C)(1)BENZOPYRAN-6-ONE | DTXSID00214968 | UXN2KXV8BB | 1,3,8,9-Tetrahydroxycoumestan | ZB1880 | desmethylwedelolactone

Especificações e pureza

Moligand™,≥99%

Mecanismos bioquímicos e fisiológicos

Demethylwedelolactone is a coumestan extracted from Eclipta alba that exhibits numerous biological activities including anti-inflammatory and hepato-protective. Demethylwedelolactone inhibits MDA-MB-231 breast cancer cells motility and invasiveness. It su

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Moligand™

Pureza

≥99%

Nomes e identificadores

Pubchem Sid

528770426

Sorrisos canónicos

C1=C(C=C2C(=C1O)C3=C(C4=CC(=C(C=C4O3)O)O)C(=O)O2)O

IUPAC Name

1,3,8,9-tetrahydroxy-[1]benzofuro[3,2-c]chromen-6-one

InChIKey

LUTYTNLPIUCKBJ-UHFFFAOYSA-N

INCHI

1S/C15H8O7/c16-5-1-9(19)13-11(2-5)22-15(20)12-6-3-7(17)8(18)4-10(6)21-14(12)13/h1-4,16-19H

SMILES isoméricas

C1=C(C=C2C(=C1O)C3=C(C4=CC(=C(C=C4O3)O)O)C(=O)O2)O

PubChem CID

5489605

Peso molecular

300.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Isoflavonoids
      • Subclass Coumestans

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Isoflavonoids
• Subclass: Coumestans
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumestans
• Alternative Parents: Angular furanocoumarins 1-benzopyrans Furopyrans Benzofurans Pyranones and derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Heteroaromatic compounds Furans Lactones Polyols Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumestan - Furanocoumarin - Angular furanocoumarin - Coumarin - 1-benzopyran - Benzopyran - Benzofuran - Furopyran - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Benzenoid - Pyran - Furan - Heteroaromatic compound - Lactone - Oxacycle - Organoheterocyclic compound - Polyol - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as coumestans. These are polycyclic aromatic compounds containing a coumestan moiety, which consists of a benzoxole fused to a chromen-2-one to form 1-Benzoxolo[3,2-c]chromen-6-one. They are oxidation products of pterocarpan.
• External Descriptors: Coumestan flavonoids

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

Alvos associados (humanos)

PTK2 Tclin Focal adhesion kinase 1 (4730 Activities)

Discover Target: PTK2

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

NFKBIA Tchem NF-kappaB inhibitor alpha (187 Activities)

Discover Target: NFKBIA

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

SK-HEP1 (1155 Activities)

Explore this target

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

MDA-MB-231 (73002 Activities)

Explore this target

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

Alvos associados (não humanos)

Mmp2 Matrix metalloproteinase-2 (12 Activities)

Discover Target: Mmp2

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

Mmp9 Matrix metalloproteinase 9 (38 Activities)

Discover Target: Mmp9

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

Mecanismos de ação

Propriedades químicas e físicas

• Sensibilidade: Moisture sensitive
• Peso molecular: 300.220 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 0
• Exact Mass: 300.027 Da
• Monoisotopic Mass: 300.027 Da
• Topological Polar Surface Area: 120.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 469.000
• 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