Mollugin - 10mM in DMSO , CAS No.55481-88-4

CAS: 55481-88-4 Cat. No.: M424723 Fórmula: C₁₇H₁₆O₄ Peso molecular: 284.31 Número EC: 683-209-5

CALIDAD & PUREZA 10mM in DMSO

Synonyms

BS-49147 | A870182 | AKOS026750603 | C17H16O4 | SCHEMBL2115949 | CHEBI:141063 | NCGC00093700-01 | 2H-Naphtho[1,2-b]pyran-5-carboxylate, 2,2-dimethyl-6-hydroxy-, methyl ester | 3'-carbomethoxy-4'-hydroxy-6,6-dimethylnaphtho(1',2'-2,3)pyran | CCRIS 6432 | M

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

Mollugin is a naphthohydroquinone found in the roots of Rubia cordifolia L. that exhibits antimutagenic, antitumor, and antiviral activities.

Especificaciones

Sinónimos

BS-49147 | A870182 | AKOS026750603 | C17H16O4 | SCHEMBL2115949 | CHEBI:141063 | NCGC00093700-01 | 2H-Naphtho[1,2-b]pyran-5-carboxylate, 2,2-dimethyl-6-hydroxy-, methyl ester | 3'-carbomethoxy-4'-hydroxy-6,6-dimethylnaphtho(1',2'-2,3)pyran | CCRIS 6432 | M

Especificaciones y pureza

10mM in DMSO

Mecanismos bioquímicos y fisiológicos

Mollugin displays inhibitory activity in arachidonic acid- and collagen-induced platelet aggregation. Mollugin has been reported to inhibit cancer cell proliferation, and has other biological activities including anti-inflammatory and apoptotic effects.

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

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Nombres e identificadores

Pubchem Sid

528771240

Sonrisas canónicas

CC1(C=CC2=C(O1)C3=CC=CC=C3C(=C2C(=O)OC)O)C

IUPAC Name

methyl 6-hydroxy-2,2-dimethylbenzo[h]chromene-5-carboxylate

InChIKey

VLGATXOTCNBWIT-UHFFFAOYSA-N

INCHI

1S/C17H16O4/c1-17(2)9-8-12-13(16(19)20-3)14(18)10-6-4-5-7-11(10)15(12)21-17/h4-9,18H,1-3H3

Isómeros SMILES

CC1(C=CC2=C(O1)C3=CC=CC=C3C(=C2C(=O)OC)O)C

Peso molecular

284.31

Reaxy-Rn

1433506

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1433506&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Naphthopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Naphthopyrans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthopyrans
• Alternative Parents: Naphthalenecarboxylic acids 2,2-dimethyl-1-benzopyrans Naphthols and derivatives Salicylic acid and derivatives Alkyl aryl ethers Pyrans Vinylogous acids Methyl esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthopyran - 2-naphthalenecarboxylic acid - 2-naphthalenecarboxylic acid or derivatives - 2,2-dimethyl-1-benzopyran - 1-naphthol - Benzopyran - 1-benzopyran - Salicylic acid or derivatives - Naphthalene - Alkyl aryl ether - Benzenoid - Pyran - Vinylogous acid - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Oxacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as naphthopyrans. These are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.
• 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

Objetivos asociados (humanos)

SIRT6 Tchem NAD-dependent protein deacetylase sirtuin-6 (671 Activities)

Discover Target: SIRT6

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

Objetivos asociados (no humanos)

Hepatitis B virus (7925 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: Heat Sensitive
• Punto de fusión (°C): 132 °C
• Peso molecular: 284.310 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 284.105 Da
• Monoisotopic Mass: 284.105 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 442.000
• 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