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Substance Name: alpha-Escin
RN: 66795-86-6
InChIKey: AXNVHPCVMSNXNP-FPFZDEADSA-N

Molecular Formula

  • C54-H84-O23

Molecular Weight

  • 1131.2604
 
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Names and Synonyms

Name of Substance

  • alpha-Escin

Synonyms

  • alpha-Aescin
  • alpha-Aescusan
  • alpha-Escin
  • alpha-Reparil
  • BA 2672
  • CCRIS 7308
  • EINECS 266-482-1

Systematic Names

  • alpha-Aescin
  • alpha-Escin

Registry Numbers

CAS Registry Number

  • 66795-86-6

System Generated Number

  • 0066795866

Structure Descriptors

InChI

1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/t26-,27+,28+,29+,30+,31+,32+,33+,34+,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49+,51-,52+,53+,54+,55-/m0/s1

InChIKey

AXNVHPCVMSNXNP-FPFZDEADSA-N

Smiles

CC=C(C)C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LD50 intravenous 2mg/kg (2mg/kg) BEHAVIORAL: MUSCLE WEAKNESS

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
Arzneimittel-Forschung. Drug Research. Vol. 20, Pg. 209, 1970.
guinea pig LD50 intravenous 15200ug/kg (15.2mg/kg) BEHAVIORAL: MUSCLE WEAKNESS

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
Arzneimittel-Forschung. Drug Research. Vol. 20, Pg. 209, 1970.
guinea pig LD50 oral 475mg/kg (475mg/kg) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION

BEHAVIORAL: MUSCLE WEAKNESS
Arzneimittel-Forschung. Drug Research. Vol. 20, Pg. 209, 1970.
mouse LD50 intravenous 3200ug/kg (3.2mg/kg) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION

BEHAVIORAL: MUSCLE WEAKNESS
Arzneimittel-Forschung. Drug Research. Vol. 20, Pg. 209, 1970.
mouse LD50 oral 320mg/kg (320mg/kg) BEHAVIORAL: MUSCLE WEAKNESS

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
Arzneimittel-Forschung. Drug Research. Vol. 20, Pg. 209, 1970.
rabbit LD50 intravenous 7800ug/kg (7.8mg/kg) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION

BEHAVIORAL: MUSCLE WEAKNESS
Arzneimittel-Forschung. Drug Research. Vol. 20, Pg. 209, 1970.
rat LD50 intravenous 5400ug/kg (5.4mg/kg) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION

BEHAVIORAL: MUSCLE WEAKNESS
Arzneimittel-Forschung. Drug Research. Vol. 20, Pg. 209, 1970.
rat LD50 oral 720mg/kg (720mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 20, Pg. 209, 1970.
rat LD50 oral 720mg/kg (720mg/kg) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION

BEHAVIORAL: MUSCLE WEAKNESS
Arzneimittel-Forschung. Drug Research. Vol. 20, Pg. 209, 1970.