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Substance Name: Pentosalen [BAN]
RN: 482-44-0
UNII: K713N25C78
InChIKey: OLOOJGVNMBJLLR-UHFFFAOYSA-N

Note

  • Tumor necrosis factor antagonist; furanocoumarin from West African medicinal plant Clausena anisata.

Molecular Formula

  • C16-H14-O4

Molecular Weight

  • 270.2826
 

Classification Code

  • Mutation Data
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Names and Synonyms

Name of Substance

  • Imperatorin
  • Pentosalen [BAN]

Synonyms

  • 5-Benzofuranacrylic acid, 6-hydroxy-7-((3-methyl-2-butenyl)oxy)-, delta-lactone
  • 6-Hydroxy-7-(3-methyl-2-butenyloxy)-5-benzofuranacrylic acid omega-lactone
  • 7H-Furo(3,2-g)(1)benzopyran-7-one, 9-((3-methyl-2-butenyl)oxy)-
  • 8-Isoamylenoxypsoralen
  • 8-Isopentenyloxypsoralene
  • 9-((3-Methyl-2-butenyl)oxy)-7H-furo(3,2-g)(1)benzopyran-7-one
  • 9-(3-Methylbut-2-enyloxy)furo(3,2-g)chromen-7-one
  • AI3-61725
  • Ammidin
  • CCRIS 4346
  • EINECS 207-581-1
  • HSDB 3497
  • Imperatorin
  • Marmelosin
  • NSC 402949
  • Pentosalen
  • UNII-K713N25C78

Systematic Names

  • 7H-Furo(3,2-g)(1)benzopyran-7-one, 9-((3-methyl-2-butenyl)oxy)-
  • 9-(3-Methylbut-2-enyloxy)-7H-furo(3,2-g)chromen-7-one
  • Imperatorin

Registry Numbers

CAS Registry Number

  • 482-44-0

FDA UNII

  • K713N25C78

Other Registry Number

  • 70102-00-0

System Generated Number

  • 0000482440

Structure Descriptors

InChI

1S/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H3

InChIKey

OLOOJGVNMBJLLR-UHFFFAOYSA-N

Smiles

CC(=CCOc1c2c(ccc(=O)o2)cc3c1occ3)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 330mg/kg (330mg/kg)   Quarterly Journal of Pharmacy & Pharmacology. Vol. 21, Pg. 499, 1948.
mouse LDLo parenteral 600mg/kg (600mg/kg)   "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 7, Pg. 689, 1955.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 102 deg C   EXP
log P (octanol-water) 1.640 (none)   EST
Atmospheric OH Rate Constant 1.43E-10 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.