Mollugin - Moligand™, ≥98%(HPLC) , CAS No.55481-88-4

CAS: 55481-88-4 Cat. No.: M170961 Molecular Weight: 284.31 EC Number: 683-209-5

GRADE & PURITY Moligand™, ≥98%(HPLC)

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 2-8°C,Protected from light

Shipped In

Wet ice

Overview

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

Specifications

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

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

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.

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

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

Grade

Moligand™

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504756963
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756963
• Canonical Smiles: 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
• Isomeric SMILES: CC1(C=CC2=C(O1)C3=CC=CC=C3C(=C2C(=O)OC)O)C
• Molecular Weight: 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
    • Class Naphthopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Associated Targets(Human)

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

Associated Targets(non-human)

Hepatitis B virus (7925 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: insoluble in EtOH; insoluble in H2O; ≥14.2 mg/mL in DMSO with ultrasonic
• Sensitivity: Heat Sensitive；Air sensitive；Light sensitive
• Melt Point(°C): 132 °C
• Molecular Weight: 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

References

1. Junyan Wang, Minmin Huang, Haihong Hu, Lushan Yu, Su Zeng.  (2014)  Pregnane X receptor-mediated transcriptional activation of UDP-glucuronosyltransferase 1A1 by natural constituents from foods and herbs.  FOOD CHEMISTRY,      [PMID:24996308] [10.1016/j.foodchem.2014.05.004]