モルギン - ≥98%以上(HPLC) , CAS No.55481-88-4

CAS: 55481-88-4 Cat. No.: M170961 分子式: C₁₇H₁₆O₄ 分子量: 284.31 EC番号: 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

2-8℃で保存する。

Shipped In

濡れた氷

概要

MolluginはRubia cordifolia L.の根に含まれるナフトヒドロキノンで、抗変異原性、抗腫瘍性、抗ウイルス活性を示す。

Specifications

同義語

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

仕様と純度

≥98%以上(HPLC)

生化学的・生理学的メカニズム

モルギンは、アラキドン酸およびコラーゲン誘発血小板凝集抑制活性を示す。モルギンはがん細胞の増殖を抑制することが報告されており、抗炎症作用やアポトーシス作用など他の生物学的活性も有している。

保管条件

2-8℃で保存する。

入荷

濡れた氷

等級

Moligand™

純度

≥98%(HPLC)

名前と識別子

• パブケム・シド: 504756963
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504756963
• カノニカル・スマイル: 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
• 異性体SMILES: CC1(C=CC2=C(O1)C3=CC=CC=C3C(=C2C(=O)OC)O)C
• 分子量: 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
    • 分類 Naphthopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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
• 説明: 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

関連ターゲット（人間）

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

関連ターゲット（非人間）

Hepatitis B virus (7925 Activities)

Explore this target

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: insoluble in EtOH; insoluble in H2O; ≥14.2 mg/mL in DMSO with ultrasonic
• 感度: Heat Sensitive；Air sensitive；Light sensitive
• 融点（°C）: 132 °C
• 分子量: 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

参考文献

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]