Oxypeucedanin hydrate - ≥98% , CAS No.2643-85-8

CAS: 2643-85-8 Cat. No.: O664509 Molecular Weight: 304.30 EC Number: 110-048-5

GRADE & PURITY ≥98%

Synonyms

(+)-Oxypeucedanin hydrate | Oxypeucedaninhydrate

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Oxypeucedanin hydrate ((+)-Oxypeucedanin hydrate) is a natural product isolated from D. anethifolia. Prangol exhibits mild toxicity on fibroblasts and parental lymphoma cells

Specifications

Synonyms

(+)-Oxypeucedanin hydrate | Oxypeucedaninhydrate

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)O
• IUPAC Name: 4-[(2R)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
• InChIKey: PEWFWDOPJISUOK-CYBMUJFWSA-N
• INCHI: 1S/C16H16O6/c1-16(2,19)13(17)8-21-15-9-3-4-14(18)22-12(9)7-11-10(15)5-6-20-11/h3-7,13,17,19H,8H2,1-2H3/t13-/m1/s1
• Isomeric SMILES: CC(C)([C@@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)O
• Alternate CAS: 2643-85-8,24724-52-5
• MeSH Entry Terms: aviprin
• Molecular Weight: 304.30
• Reaxy-Rn: 90950
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=90950&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Furanocoumarins
• Intermediate Tree Nodes: Linear furanocoumarins
• Direct Parent: Psoralens
• Alternative Parents: 1-benzopyrans Benzofurans Pyranones and derivatives Alkyl aryl ethers Benzenoids Tertiary alcohols Heteroaromatic compounds Furans Secondary alcohols Lactones 1,2-diols Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Psoralen - Benzopyran - 1-benzopyran - Benzofuran - Alkyl aryl ether - Pyranone - Benzenoid - Pyran - Heteroaromatic compound - Tertiary alcohol - Furan - 1,2-diol - Secondary alcohol - Lactone - Oxacycle - Organoheterocyclic compound - Ether - Organic oxide - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Alcohol - 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: furanocoumarin

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)

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PANC-1 (6144 Activities)

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PSN1 (345 Activities)

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MIA PaCa-2 (5949 Activities)

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HepG2 (196354 Activities)

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GMNN Tbio Geminin (128009 Activities)

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Associated Targets(non-human)

ampC Beta-lactamase AmpC (62480 Activities)

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Staphylococcus aureus (210822 Activities)

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Plasmodium falciparum (966862 Activities)

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Aedes aegypti (630 Activities)

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Mus musculus (284745 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Cladosporium cucumerinum (320 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 304.290 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 304.095 Da
• Monoisotopic Mass: 304.095 Da
• Topological Polar Surface Area: 89.100 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 460.000
• 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