Marmesin - ≥98% , CAS No.13849-08-6

CAS: 13849-08-6 Cat. No.: M412884 Formule: C₁₄H₁₄O₄ Poids moléculaire: 246.26 Numéro CE: 111-892-7

QUALITÉ & PURETÉ ≥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

Vue d’ensemble

Information

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

Targets

COX-2 ; 5-LOX

Spécifications

Synonymes

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

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

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

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%

Noms et identifiants

Pubchem Sid

504758505

Pubchem Sid Url

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

Sourires canoniques

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

Isomères SMILES

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

Poids moléculaire

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
    • Classe Coumarins and derivatives
      • Subclass Furanocoumarins
        • Level5 Linear furanocoumarins
          • Level6 Psoralens

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: 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
• Description: 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

Cibles associées (humaines)

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

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BACE1 Tchem Beta-secretase 1 (15641 Activities)

Discover Target: BACE1

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

Discover Target: SLCO1B1

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Cibles associées (non humaines)

Staphylococcus aureus (210822 Activities)

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Plasmodium falciparum (966862 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solubility (25°C) In vitro DMSO: 100 mg/mL (406.07 mM)
• Poids moléculaire: 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

Foire aux questions

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.