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Substance Name: Adonitoxin
RN: 17651-61-5
UNII: HQ20654884
InChIKey: ARANEVHRNOGYRH-BBNLJEPRSA-N

Note

  • From Adonis mongolica Sim.

Classification Code

  • Natural Product

Molecular Formula

  • C29-H42-O10

Molecular Weight

  • 550.6408
 
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Names and Synonyms

Name of Substance

  • Adonitoxin

Synonyms

  • 3-((6-Deoxy-alpha-L-mannopyranosyl)-oxy)-14,16-dihydroxy-19-oxocard-20(22)-enolide
  • 4-18-00-03149 (Beilstein Handbook Reference)
  • Adonitoxigenin + L-rhamnose
  • Adonitoxigenin + L-rhamnose [German]
  • BRN 0071158
  • EINECS 241-632-9
  • UNII-HQ20654884

Systematic Names

  • Adonitoxin
  • Card-20(22)-enolide, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-14,16-dihydroxy-19-oxo-, (3beta,5beta,16beta)-

Registry Numbers

CAS Registry Number

  • 17651-61-5

FDA UNII

  • HQ20654884

System Generated Number

  • 0017651615

Structure Descriptors

InChI

1S/C29H42O10/c1-14-23(33)24(34)25(35)26(38-14)39-17-5-8-28(13-30)16(10-17)3-4-19-18(28)6-7-27(2)22(15-9-21(32)37-12-15)20(31)11-29(19,27)36/h9,13-14,16-20,22-26,31,33-36H,3-8,10-12H2,1-2H3/t14-,16+,17-,18-,19+,20-,22-,23-,24+,25+,26-,27+,28+,29-/m0/s1

InChIKey

ARANEVHRNOGYRH-BBNLJEPRSA-N

Smiles

C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C=O)[C@H](CC[C@@H]4[C@@H]3CC[C@]5(C)[C@H]([C@@H](O)C[C@]45O)C6=CC(=O)OC6)C2)[C@H](O)[C@H](O)[C@H]1O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LDLo intravenous 191ug/kg (0.191mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 90, Pg. 271, 1947.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) -0.820 (none)   EST
Atmospheric OH Rate Constant 1.83E-10 cm3/molecule-sec 25 EST

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