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Substance Name: Escin
RN: 6805-41-0
UNII: RUU8G67GQM
InChIKey: YFESOSRPNPYODN-RSMWSHJLSA-N

Note

  • Pentacyclic triterpene saponins, biosynthesized from protoaescigenin and barringtogenol, occurring in the seeds of AESCULUS. It inhibits edema formation and decreases vascular fragility.

Molecular Formula

  • C54-H84-O23

Molecular Weight

  • 2262.5208
 

Classification Codes

  • Antiviral (COVID-19)
  • Cardiovascular Agents
  • Drug / Therapeutic Agent
  • Natural Product
  • Reproductive Effect
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Names and Synonyms

Name of Substance

  • Escin

MeSH Heading

  • Escin

Synonyms

  • A-4700
  • Aescin
  • Aescin [German]
  • Aescusan
  • Amorphous aescin
  • EINECS 229-880-6
  • Escin
  • Escina
  • Escina [Italian]
  • Reparilu
  • Reparilu [Czech]
  • UNII-RUU8G67GQM

Systematic Name

  • Escin

Registry Numbers

CAS Registry Number

  • 6805-41-0

FDA UNII

  • RUU8G67GQM

Other Registry Numbers

  • 1394-90-7
  • 25255-37-2
  • 37-02-5
  • 47918-34-3
  • 55125-87-6

System Generated Number

  • 0006805410

Structure Descriptors

InChI

InChI=1S/2C55H86O24/c2*1-10-23(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/h2*10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10+;23-10-/t2*26?,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+/m11/s1

InChIKey

YFESOSRPNPYODN-RSMWSHJLSA-N

Smiles

C\C=C(\C)/C(=O)O[C@H]1[C@H](OC(=O)C)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CCC(O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(=O)O)[C@](C)(CO)C5CC[C@@]34C)C2CC1(C)C.C\C=C(/C)\C(=O)O[C@H]9[C@H](OC(=O)C)[C@]%10(CO)[C@H](O)C[C@]%11(C)C(=CCC%12[C@@]%13(C)CCC(O[C@@H]%14O[C@@H]([C@@H](O[C@@H]%15O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%15O)[C@H](O)[C@H]%14O[C@@H]%16O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%16O)C(=O)O)[C@](C)(CO)C%13CC[C@@]%11%12C)C%10CC9(C)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 6700ug/kg (6.7mg/kg)   Drugs in Japan Vol. 6, Pg. APP-2, 1982.
mouse LD50 intravenous 2mg/kg (2mg/kg)   Bollettino Chimico Farmaceutico. Vol. 115, Pg. 272, 1976.
mouse LD50 oral 165mg/kg (165mg/kg)   Kiso to Rinsho. Clinical Report. Vol. 8, Pg. 118, 1974.
mouse LD50 subcutaneous 38590ug/kg (38.59mg/kg)   Kiso to Rinsho. Clinical Report. Vol. 8, Pg. 118, 1974.
rabbit LD50 intravenous 2500mg/kg (2500mg/kg) BLOOD: OTHER HEMOLYSIS WITH OR WITHOUT ANEMIA

KIDNEY, URETER, AND BLADDER: "CHANGES IN TUBULES (INCLUDING ACUTE RENAL FAILURE, ACUTE TUBULAR NECROSIS)"

LIVER: "HEPATITIS (HEPATOCELLULAR NECROSIS), DIFFUSE"		 Arzneimittel-Forschung. Drug Research. Vol. 10, Pg. 280, 1960.
rat LD50 intraperitoneal 10150ug/kg (10.15mg/kg)   Kiso to Rinsho. Clinical Report. Vol. 8, Pg. 118, 1974.
rat LD50 intravenous 1600ug/kg (1.6mg/kg)   Bollettino Chimico Farmaceutico. Vol. 115, Pg. 272, 1976.
rat LD50 oral 833mg/kg (833mg/kg)   Kiso to Rinsho. Clinical Report. Vol. 8, Pg. 118, 1974.
rat LD50 subcutaneous 150mg/kg (150mg/kg)   Kiso to Rinsho. Clinical Report. Vol. 8, Pg. 118, 1974.