Skip Navigation
ChemIDplus A TOXNET DATABASE LiteBrowseAdvanced

Substance Name: Hellebrin
RN: 13289-18-4
UNII: IOS9LBR6II
InChIKey: DCSLTSSPIJWEJN-YRFFWODSSA-N

Note

  • From Helleborus purpurascens (Ranunculaceae).

Classification Code

  • Natural Product

Molecular Formula

  • C36-H52-O15

Molecular Weight

  • 724.7918
 
* denotes mobile formatted website

Links to Resources


Search for this InChIKey on the Web

Names and Synonyms

Name of Substance

  • Hellebrin

Synonyms

  • 4-18-00-03181 (Beilstein Handbook Reference)
  • BRN 0077007
  • EINECS 236-303-1
  • Hellebrigenin glucorhamnoside
  • Hellebrigenin-gluco-rhamnosid
  • Hellebrigenin-gluco-rhamnosid [German]
  • Hellebrin
  • NSC 93134
  • UNII-IOS9LBR6II

Systematic Names

  • 5-beta-Bufa-20,22-dienolide, 3-beta-((6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl)oxy)-5,14-dihydroxy-19-oxo-
  • Bufa-20,22-dienolide, 3-((6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl)oxy)-5,14-dihydroxy-19-oxo-, (3beta,5beta)- (9CI)
  • Hellebrin

Registry Numbers

CAS Registry Number

  • 13289-18-4

FDA UNII

  • IOS9LBR6II

Other Registry Numbers

  • 12626-45-8
  • 28518-57-2

System Generated Number

  • 0013289184

Structure Descriptors

InChI

1S/C36H52O15/c1-17-30(51-32-28(43)26(41)25(40)23(14-37)50-32)27(42)29(44)31(48-17)49-19-5-10-34(16-38)21-6-9-33(2)20(18-3-4-24(39)47-15-18)8-12-36(33,46)22(21)7-11-35(34,45)13-19/h3-4,15-17,19-23,25-32,37,40-46H,5-14H2,1-2H3/t17-,19-,20+,21-,22+,23+,25+,26-,27-,28+,29+,30-,31-,32-,33+,34-,35-,36-/m0/s1

InChIKey

DCSLTSSPIJWEJN-YRFFWODSSA-N

Smiles

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)c6ccc(=O)oc6)C)C=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LD50 intravenous 104ug/kg (0.104mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 99, Pg. 395, 1950.
cat LDLo oral 5mg/kg (5mg/kg)   Farmacognosia. Vol. 13, Pg. 375, 1953.
guinea pig LDLo intravenous 616ug/kg (0.616mg/kg)   Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 252, Pg. 314, 1966.
mammal (species unspecified) LDLo intraperitoneal 320ug/kg (0.32mg/kg)   Acta Pharmaceutica Jugoslavica. Vol. 24, Pg. 179, 1974.
mammal (species unspecified) LDLo intravenous 166ug/kg (0.166mg/kg)   Acta Pharmaceutica Jugoslavica. Vol. 24, Pg. 179, 1974.
mouse LD50 intraperitoneal 8400ug/kg (8.4mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 155, Pg. 165, 1965.
rat LD50 intravenous 21mg/kg (21mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 155, Pg. 165, 1965.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 283.5 deg C   EXP
log P (octanol-water) -3.480 (none)   EST
Atmospheric OH Rate Constant 2.77E-10 cm3/molecule-sec 25 EST

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