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Substance Name: Grayanotoxin III
RN: 4678-45-9
UNII: ZKR09NT58C
InChIKey: BWMFRQKICHXLSH-FIRPSQKQSA-N

Note

  • From leaves of Leucothoe grayana (Ericaceae).

Classification Code

  • Natural Product

Molecular Formula

  • C20-H34-O6

Molecular Weight

  • 370.4826
 
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Names and Synonyms

Name of Substance

  • Grayanotoxin III

Synonyms

  • Andromedol
  • BRN 2059374
  • Deacetylandromedotoxin
  • Deacylasebotoxin I
  • Grayanotoxane-3,5,6,10,14,16-hexol, (3-beta,6-beta,14R)-
  • Grayanotoxin III
  • NSC 323778
  • UNII-ZKR09NT58C

Systematic Names

  • (3beta,6beta,14R)-Grayanotoxane-3,5,6,10,14,16-hexol
  • 7,9a-Methano-9aH-cyclopenta(b)heptalene-2,4,8,11,11a,12(1H)-hexol, dodecahydro-1,1,4,8-tetramethyl-, (2S,3as,4R,4ar,7R,8R,9as,11R,11aR,12R)-
  • Grayanotoxane-3,5,6,10,14,16-hexol, (3beta,6beta,14R)- (9CI)

Registry Numbers

CAS Registry Number

  • 4678-45-9

FDA UNII

  • ZKR09NT58C

System Generated Number

  • 0004678459

Structure Descriptors

InChI

InChI=1S/C20H34O6/c1-16(2)13(21)7-12-18(4,25)11-6-5-10-15(23)19(11,9-17(10,3)24)8-14(22)20(12,16)26/h10-15,21-26H,5-9H2,1-4H3/t10-,11+,12+,13+,14-,15-,17-,18-,19+,20+/m1/s1

InChIKey

BWMFRQKICHXLSH-FIRPSQKQSA-N

Smiles

C[C@@]1(O)C[C@@]23C[C@@H](O)[C@@]4(O)[C@@H](C[C@H](O)C4(C)C)[C@](C)(O)[C@@H]2CC[C@@H]1[C@H]3O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 intravenous 400ug/kg (0.4mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES		 Archives of Toxicology. Vol. 44, Pg. 259, 1980.
mouse LD50 intraperitoneal 840mg/kg (840mg/kg) BEHAVIORAL: ATAXIA

BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)

BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)		 Toxicology and Applied Pharmacology. Vol. 35, Pg. 303, 1976.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 0.27 (none)   EXP
Water Solubility 2740 mg/L 25 EST
Vapor Pressure 5.45E-14 mm Hg 25 EST
Henry's Law Constant 1.45E-12 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 9.54E-11 cm3/molecule-sec 25 EST

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