Byakangelicin - Moligand™,≥98% , CAS No.482-25-7

CAS: 482-25-7 Cat. No.: B693447 Molecular Weight: 334.32 EC Number: 683-113-3

GRADE & PURITY Moligand™, ≥98%

Synonyms

(R)-9-(2,3-Dihydroxy-3-methylbutoxy)-4-methoxy-7H-furo[3,2-g]chromen-7-one

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Byakangelicin, one of the active compounds found in the roots of Angelica gigas, can serve as a modulator to improve brain accumulation of diverse active compounds (Umb, Cur, and Dox) and enhance therapeutic effects. Byakangelicin is likely to increase the expression of all PXR target genes (such as MDR1) and induce a wide range of agent-agent interactions. Byakangelicin can inhibit the effects of sex hormones, it may increase the catabolism of endogenous hormones.

Specifications

Synonyms

(R)-9-(2, 3-Dihydroxy-3-methylbutoxy)-4-methoxy-7H-furo[3, 2-g]chromen-7-one

Specifications & Purity

Moligand™, ≥98%

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)O
• IUPAC Name: 9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one
• InChIKey: PKRPFNXROFUNDE-LLVKDONJSA-N
• INCHI: 1S/C17H18O7/c1-17(2,20)11(18)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(19)24-15(9)16/h4-7,11,18,20H,8H2,1-3H3/t11-/m1/s1
• Isomeric SMILES: CC(C)([C@@H](COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)O
• Alternate CAS: 26091-78-1,19573-01-4,482-25-7
• MeSH Entry Terms: 9-(2,3-dihydroxy-3-methylbutoxy)-4-methoxy-7H-furo(3,2-g)(1)benzopyran-7-one;byak-angelicin;byakangelicin
• Molecular Weight: 334.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Coumarins and derivatives
      • Subclass Furanocoumarins
        • Level5 Linear furanocoumarins
          • Level6 Psoralens
            • Level7 5-methoxypsoralens

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Furanocoumarins
• Intermediate Tree Nodes: Linear furanocoumarins - Psoralens
• Direct Parent: 5-methoxypsoralens
• Alternative Parents: 1-benzopyrans Benzofurans Anisoles Pyranones and derivatives Alkyl aryl ethers Tertiary alcohols Heteroaromatic compounds Furans Secondary alcohols Lactones 1,2-diols Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 5-methoxypsoralen - Benzopyran - 1-benzopyran - Benzofuran - Anisole - Alkyl aryl ether - Pyranone - Pyran - Benzenoid - Tertiary alcohol - Furan - Heteroaromatic compound - Secondary alcohol - Lactone - 1,2-diol - Oxacycle - Organoheterocyclic compound - Ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Alcohol - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 5-methoxypsoralens. These are psoralens containing a methoxy group attached at the C5 position of the psoralen group.
• 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

Associated Targets(Human)

BACE1 Tchem Beta-secretase 1 (15641 Activities)

Discover Target: BACE1

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HepG2 (196354 Activities)

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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

Discover Target: KDM4E

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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)

Discover Target: MBNL1

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

Discover Target: USP1

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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

Discover Target: IDH1

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Associated Targets(non-human)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

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Mus musculus (284745 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: light & Moisture sensitive
• Molecular Weight: 334.300 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 334.105 Da
• Monoisotopic Mass: 334.105 Da
• Topological Polar Surface Area: 98.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 503.000
• 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