Skip Navigation
ChemIDplus A TOXNET DATABASE LiteBrowseAdvanced

Substance Name: Simplexin, 22,23,24,25-tetradehydro-
RN: 92219-48-2
InChIKey: CZCPFHFUOUQBDL-BNJZOTFRSA-N

Molecular Formula

  • C30-H40-O8

Molecular Weight

  • 528.638
 
* denotes mobile formatted website

Links to Resources

NLM Resources (File Locators)

Other Resources (Internet Locators)


Search for this InChIKey on the Web

Names and Synonyms

Synonyms

  • BRN 1673846
  • Excoecariatoxin

Systematic Name

  • Simplexin, 22,23,24,25-tetradehydro-

Registry Numbers

CAS Registry Number

  • 92219-48-2

System Generated Number

  • 0092219482

Structure Descriptors

InChI

1S/C30H40O8/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/h10-14,19-21,23-25,31,33-34H,2,6-9,15-16H2,1,3-5H3/b11-10+,13-12+/t19-,20-,21-,23-,24+,25-,26-,27+,28?,29-,30?/m1/s1

InChIKey

CZCPFHFUOUQBDL-BNJZOTFRSA-N

Smiles

C=1(C([C@@]2([C@@H](C1)[C@@]13[C@@H](C[C@@]4([C@@H]([C@@H]3[C@@H]3O[C@]3(CO)[C@H]2O)O[C@@](\C=C\C=C\CCCCC)(O4)O1)C(C)=C)C)O)=O)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 560ug/kg (0.56mg/kg)   Shengzhi Yu Biyun. Reproduction and Contraception. Vol. 9(2), Pg. 48, 1989.