Psoralidin - 10mM in DMSO , CAS No.18642-23-4

CAS: 18642-23-4 Cat. No.: P422276 Molecular Weight: 336.34 EC Number: 683-176-7 PubChem CID: 5281806

GRADE & PURITY 10mM in DMSO

Synonyms

3,9-dihydroxy-2-(3-methylbut-2-en-1-yl)-6H-[1]benzofuro[3,2-c][1]benzopyran-6-one | UNII-G16ZUQ069L | BDBM246524 | HY-N0232 | NCGC00388431-05 | 5,14-dihydroxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2,4,6,11(

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

3, 9-dihydroxy-2-(3-methylbut-2-en-1-yl)-6H-[1]benzofuro[3, 2-c][1]benzopyran-6-one | UNII-G16ZUQ069L | BDBM246524 | HY-N0232 | NCGC00388431-05 | 5, 14-dihydroxy-4-(3-methylbut-2-en-1-yl)-8, 17-dioxatetracyclo[8.7.0.0^{2, 7}.0^{11, 16}]heptadeca-1(10), 2, 4, 6, 11(

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Names and Identifiers

• Canonical Smiles: CC(=CCC1=CC2=C(C=C1O)OC(=O)C3=C2OC4=C3C=CC(=C4)O)C
• IUPAC Name: 3,9-dihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one
• InChIKey: YABIJLLNNFURIJ-UHFFFAOYSA-N
• INCHI: 1S/C20H16O5/c1-10(2)3-4-11-7-14-17(9-15(11)22)25-20(23)18-13-6-5-12(21)8-16(13)24-19(14)18/h3,5-9,21-22H,4H2,1-2H3
• Isomeric SMILES: CC(=CCC1=CC2=C(C=C1O)OC(=O)C3=C2OC4=C3C=CC(=C4)O)C
• WGK Germany: 3
• PubChem CID: 5281806
• Molecular Weight: 336.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Isoflavonoids
      • Subclass Coumestans

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Isoflavonoids
• Subclass: Coumestans
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumestans
• Alternative Parents: Angular furanocoumarins 1-benzopyrans Furopyrans Benzofurans Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Heteroaromatic compounds Furans Lactones Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumestan - Angular furanocoumarin - Furanocoumarin - Coumarin - Benzopyran - 1-benzopyran - Benzofuran - Furopyran - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Pyran - Benzenoid - Furan - Heteroaromatic compound - Lactone - Organoheterocyclic compound - Oxacycle - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as coumestans. These are polycyclic aromatic compounds containing a coumestan moiety, which consists of a benzoxole fused to a chromen-2-one to form 1-Benzoxolo[3,2-c]chromen-6-one. They are oxidation products of pterocarpan.
• External Descriptors: Coumestan flavonoids

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)

ALOX5AP Tchem 5-lipoxygenase activating protein (3184 Activities)

Discover Target: ALOX5AP

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: heat sensitive
• Melt Point(°C): 315 °C(dec.)
• Molecular Weight: 336.300 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 336.1 Da
• Monoisotopic Mass: 336.1 Da
• Topological Polar Surface Area: 79.900 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 554.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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

References

1. Juntao Yin, Cuiyu Xiang, Xiaoyong Song.  (2016)  Nanoencapsulation of psoralidin via chitosan and Eudragit S100 for enhancement of oral bioavailability.  INTERNATIONAL JOURNAL OF PHARMACEUTICS,      [PMID:27154253] [10.1016/j.ijpharm.2016.05.007]