Scopolin - Moligand™,≥98% , CAS No.531-44-2

CAS: 531-44-2 Cat. No.: S333874 분자식: C₁₆H₁₈O₉ 분자량: 354.31 PubChem CID: 439514

등급 & 순도 Moligand™, ≥98%

Synonyms

SCHEMBL1674804 | 6-methoxy-2-oxo-2H-chromen-7-yl beta-D-glucopyranoside | AKOS032962035 | scopoletin glucoside | 7-O-.BETA.-GLUCOPYRANOSYLSCOPOLETIN | 6-METHOXY-7-(.BETA.-D-GLUCOPYRANOSYLOXY)COUMARIN | SCOPOLIN [MI] | 7-O-beta-GLUCOPYRANOSYLSCOPOLETIN | C

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

개요

Product description：

Scopolin is a coumarin isolated from Arabidopsis thaliana (Arabidopsis) roots. Scopolin attenuated hepatic steatosis through activation of SIRT1-mediated signaling cascades.

사양

동의어

SCHEMBL1674804 | 6-methoxy-2-oxo-2H-chromen-7-yl beta-D-glucopyranoside | AKOS032962035 | scopoletin glucoside | 7-O-.BETA.-GLUCOPYRANOSYLSCOPOLETIN | 6-METHOXY-7-(.BETA.-D-GLUCOPYRANOSYLOXY)COUMARIN | SCOPOLIN [MI] | 7-O-beta-GLUCOPYRANOSYLSCOPOLETIN | C

사양 및 순도

Moligand™,≥98%

보관 조건

Store at 2-8°C,Protected from light

배송

Wet ice

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등급

Moligand™

순수함

≥98%

이름과 식별자

Pubchem Sid

504758708

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504758708

정식 스마일

COC1=C(C=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O

IUPAC Name

6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one

InChIKey

SGTCGCCQZOUMJJ-YMILTQATSA-N

INCHI

1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1

이성체 SMILES

COC1=C(C=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

PubChem CID

439514

분자량

354.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 분류 Coumarins and derivatives
      • Subclass Coumarin glycosides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: Coumarins and derivatives
• Subclass: Coumarin glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarin glycosides
• Alternative Parents: Phenolic glycosides Hexoses O-glycosyl compounds 1-benzopyrans Anisoles Pyranones and derivatives Alkyl aryl ethers Oxanes Heteroaromatic compounds Lactones Secondary alcohols Polyols Oxacyclic compounds Acetals Organic oxides Hydrocarbon derivatives Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin-7-o-glycoside - Coumarin o-glycoside - Phenolic glycoside - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - Benzopyran - 1-benzopyran - Anisole - Alkyl aryl ether - Pyranone - Benzenoid - Monosaccharide - Oxane - Pyran - Heteroaromatic compound - Secondary alcohol - Lactone - Acetal - Organoheterocyclic compound - Ether - Oxacycle - Polyol - Organooxygen compound - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Primary alcohol - Organic oxide - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety.
• External Descriptors: coumarins

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

관련 대상(인간)

CA12 Tclin Carbonic anhydrase 12 (1 Activities)

Discover Target: CA12

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

CA2 Tclin Carbonic anhydrase II (17698 Activities)

Discover Target: CA2

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

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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

CA1 Tclin Carbonic anhydrase I (13240 Activities)

Discover Target: CA1

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

CA12 Tclin Carbonic anhydrase XII (6231 Activities)

Discover Target: CA12

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

CA9 Tclin Carbonic anhydrase IX (8255 Activities)

Discover Target: CA9

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

Caco-2 (12174 Activities)

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

HCT-116 (91556 Activities)

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

관련 대상(비인간)

Ca7 Carbonic anhydrase VII (3 Activities)

Discover Target: Ca7

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

Ca13 Carbonic anhydrase XIII (322 Activities)

Discover Target: Ca13

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

Helicobacter pylori (3113 Activities)

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

Rattus norvegicus (775804 Activities)

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

RAW264.7 (28094 Activities)

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

작용 메커니즘

화학 및 물리적 특성

• 감도: light sensitive
• 끓는점(°C): ~650.2° C at 760 mmHg (Predicted)
• 녹는점(°C): 246.45° C (Predicted)
• 분자량: 354.310 g/mol
• XLogP3: -1.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 354.095 Da
• Monoisotopic Mass: 354.095 Da
• Topological Polar Surface Area: 135.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 510.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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

자주 묻는 질문

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at 2–8 °C, protected from light. The material is light-sensitive — keep it in its original opaque or amber container.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 531-44-2, the molecular formula is C16H18O9, and the molecular weight is 354.31 g/mol. InChIKey SGTCGCCQZOUMJJ-YMILTQATSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.