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Substance Name: Smilacin
RN: 19057-61-5
UNII: 7913T95W7U
InChIKey: DLUTTXMPJCVUFR-HJCIYZGTSA-N

Classification Codes

  • Drug / Therapeutic Agent
  • Natural Product

Molecular Formula

  • C51-H84-O22

Molecular Weight

  • 1049.2
 
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Names and Synonyms

Name of Substance

  • Smilacin

Synonyms

  • 4-19-00-00836 (Beilstein Handbook Reference)
  • BRN 0078294
  • EINECS 242-790-1
  • NSC 106552
  • Sarsasaponin
  • Smilacin
  • UNII-7913T95W7U

Systematic Names

  • (3beta,5beta,25S)-Spirostann-3-yl-O-6-deoxy-alpha-L-mannopyranosyl-(1.4)-O-(beta-D-glucopyranosyl-(1.2))-O-(beta-D-glucopyranosyl-(1.6))-beta-D-glucopyranoside
  • beta-D-Glucopyranoside, (3beta,5beta,25S)-spirostan-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-(beta-D-glucopyranosyl-(1-2))-O-(beta-D-glucopyranosyl-(1- 6))- (9CI)
  • Parillin

Registry Numbers

CAS Registry Number

  • 19057-61-5

FDA UNII

  • 7913T95W7U

System Generated Number

  • 0019057615

Structure Descriptors

InChI

1S/C51H84O22/c1-20-8-13-51(65-18-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)67-48-44(72-47-41(62)38(59)35(56)30(17-53)69-47)42(63)43(71-46-40(61)36(57)33(54)22(3)66-46)31(70-48)19-64-45-39(60)37(58)34(55)29(16-52)68-45/h20-48,52-63H,6-19H2,1-5H3/t20-,21-,22-,23+,24-,25+,26-,27-,28-,29+,30+,31+,32-,33-,34+,35+,36+,37-,38-,39+,40+,41+,42-,43+,44+,45+,46-,47-,48+,49-,50-,51+/m0/s1

InChIKey

DLUTTXMPJCVUFR-HJCIYZGTSA-N

Smiles

O1[C@@H]([C@@H](O)[C@@H]([C@H]([C@@H]1OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O[C@H]1[C@H](O)[C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H]([C@@H]3CC[C@H]2C1)C[C@H]1[C@@H]4[C@H](C)[C@]2(CC[C@@H](CO2)C)O1)C)C)O)O)CO

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 10mg/kg (10mg/kg)   "CRC Handbook of Antibiotic Compounds," Vols.1- , Berdy, J., Boca Raton, FL, CRC Press, 1980Vol. 8(2), Pg. 255, 1982.