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Substance Name: Simplexin
RN: 1404-62-2
UNII: 9QZ71FI0LO
InChIKey: JAQJQYMDHBSCKO-JDVVNZBPSA-N

Note

  • Toxin from Pimelea simplex (desert rice flower); associated with outbreaks of St. George Disease.

Classification Codes

  • Drug / Therapeutic Agent
  • Natural Product

Molecular Formula

  • C30-H44-O8

Molecular Weight

  • 532.67
 
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Names and Synonyms

Name of Substance

  • Simplexin

Synonyms

  • BRN 1673551
  • CCRIS 707
  • Pimelea factor P1
  • UNII-9QZ71FI0LO
  • Wikstrotoxin D

Systematic Names

  • 6H-2,8b-Epoxyoxireno(6,7)azuleno(5,4-e)-1,3-benzodioxol-6-one, 3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-nonyl-, (2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10aR)-
  • Simplexin

Registry Numbers

CAS Registry Number

  • 1404-62-2

FDA UNII

  • 9QZ71FI0LO

Other Registry Number

  • 57207-89-3

System Generated Number

  • 0001404622

Structure Descriptors

InChI

1S/C30H44O8/c1-6-7-8-9-10-11-12-13-28-36-23-21-24-27(16-31,35-24)25(33)29(34)20(14-18(4)22(29)32)30(21,38-28)19(5)15-26(23,37-28)17(2)3/h14,19-21,23-25,31,33-34H,2,6-13,15-16H2,1,3-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28-,29-,30+/m1/s1

InChIKey

JAQJQYMDHBSCKO-JDVVNZBPSA-N

Smiles

O1[C@]2(O[C@@H]3[C@H]4[C@@]([C@H]5[C@](C(=O)C(=C5)C)(O)[C@H](O)[C@@]5([C@@H]4O5)CO)(O2)[C@H](C)C[C@@]13C(=C)C)CCCCCCCCC

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 50mg/kg (50mg/kg)   "CRC Handbook of Antibiotic Compounds," Vols.1- , Berdy, J., Boca Raton, FL, CRC Press, 1980Vol. 7, Pg. 151, 1981.