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Substance Name: Embelin
RN: 550-24-3
UNII: SHC6U8F5ER
InChIKey: IRSFLDGTOHBADP-UHFFFAOYSA-N

Note

  • From Embelia fruit (Myrsinaceae).

Classification Codes

  • Natural Product
  • Reproductive Effect

Molecular Formula

  • C17-H26-O4

Molecular Weight

  • 294.3884
 
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Names and Synonyms

Name of Substance

  • Embelin

Synonyms

  • 2,5-Dihydroxy-3-undecyl-1,4-benzoquinone
  • 2,5-Dihydroxy-3-undecyl-2,5-cyclohexadiene-1,4-dione
  • 4-08-00-02769 (Beilstein Handbook Reference)
  • BRN 1885786
  • EINECS 208-979-8
  • Embelic acid
  • Embelin
  • Emberine
  • NSC 91874
  • UNII-SHC6U8F5ER

Systematic Names

  • 2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3-undecyl- (9CI)
  • 2,5-Dihydroxy-3-undecyl-p-benzoquinone
  • p-Benzoquinone, 2,5-dihydroxy-3-undecyl-

Registry Numbers

CAS Registry Number

  • 550-24-3

FDA UNII

  • SHC6U8F5ER

System Generated Number

  • 0000550243

Structure Descriptors

InChI

1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3

InChIKey

IRSFLDGTOHBADP-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mammal (species unspecified) LD50 intraperitoneal 44mg/kg (44mg/kg)   Indian Journal of Physiology and Pharmacology. Vol. 21, Pg. 31, 1977.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 142.5 deg C   EXP
log P (octanol-water) 4.340 (none)   EST
Atmospheric OH Rate Constant 3.82E-11 cm3/molecule-sec 25 EST

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