Marmesin - ≥98% , CAS No.13849-08-6

CAS: 13849-08-6 Cat. No.: M412884 分子式: C₁₄H₁₄O₄ 分子量: 246.26 EC番号: 111-892-7

GRADE & PURITY ≥98%

Synonyms

KBio2_007132 | Spectrum_001516 | UNII-H5D33D6K5D | Marmesin ((+)-Marmesin) | Marmesin | (+)-Marmesin | 7H-Furo[3, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (S)- | DTXSID001030448 | NSC 340840 | Spectrum5_000402 | (2S)-2-(2-HYDROXYPROPAN-2-YL)-2H,3H,7H-FUR

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Information

Marmesin (S-(+)-Marmesin, (+)-Marmesin, (S)-Marmesin) is a natural coumarin withCOX-2and5-LOXdual inhibitory activity.

Targets

COX-2 ; 5-LOX

Specifications

同義語

KBio2_007132 | Spectrum_001516 | UNII-H5D33D6K5D | Marmesin ((+)-Marmesin) | Marmesin | (+)-Marmesin | 7H-Furo[3, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (S)- | DTXSID001030448 | NSC 340840 | Spectrum5_000402 | (2S)-2-(2-HYDROXYPROPAN-2-YL)-2H,3H,7H-FUR

仕様と純度

≥98%

生化学的・生理学的メカニズム

Marmesin (S-(+)-Marmesin, (+)-Marmesin, (S)-Marmesin) is a natural coumarin with COX-2 and 5-LOX dual inhibitory activity.

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥98%

名前と識別子

パブケム・シド

504758505

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504758505

カノニカル・スマイル

CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O

IUPAC Name

(2S)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one

InChIKey

FWYSBEAFFPBAQU-LBPRGKRZSA-N

INCHI

1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3/t12-/m0/s1

異性体SMILES

CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O

分子量

246.26

Reaxy-Rn

85846

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=85846&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 分類 Coumarins and derivatives
      • Subclass Furanocoumarins
        • Level5 Linear furanocoumarins
          • Level6 Psoralens

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Coumarins and derivatives
• Subclass: Furanocoumarins
• Intermediate Tree Nodes: Linear furanocoumarins
• Direct Parent: Psoralens
• Alternative Parents: 1-benzopyrans Coumarans Pyranones and derivatives Alkyl aryl ethers Benzenoids Tertiary alcohols Heteroaromatic compounds Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Psoralen - Benzopyran - 1-benzopyran - Coumaran - Alkyl aryl ether - Pyranone - Pyran - Benzenoid - Heteroaromatic compound - Tertiary alcohol - Lactone - Oxacycle - Ether - Organoheterocyclic compound - Alcohol - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one.
• External Descriptors: Furanocoumarins

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）

CYP19A1 Tclin Cytochrome P450 19A1 (6099 Activities)

Discover Target: CYP19A1

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

BACE1 Tchem Beta-secretase 1 (15641 Activities)

Discover Target: BACE1

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

1A9 (618 Activities)

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CAKI-1 (44928 Activities)

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MCF7 (126967 Activities)

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PC-3 (62116 Activities)

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SK-MEL-2 (46422 Activities)

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A549 (127892 Activities)

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

SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

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）

Staphylococcus aureus (210822 Activities)

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

Plasmodium falciparum (966862 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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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: Solubility (25°C) In vitro DMSO: 100 mg/mL (406.07 mM)
• 分子量: 246.260 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 246.089 Da
• Monoisotopic Mass: 246.089 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 387.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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

よくある質問

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.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. 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 13849-08-6, the molecular formula is C14H14O4, and the molecular weight is 246.26 g/mol. InChIKey FWYSBEAFFPBAQU-LBPRGKRZSA-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.