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Substance Name: Emicymarin
RN: 514-42-1
InChIKey: MABTYQWWFMMYTE-WQRGQTCUSA-N

Classification Code

  • Natural Product

Molecular Formula

  • C30-H46-O9

Molecular Weight

  • 550.684
 
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Names and Synonyms

Results Name

  • Emicymarin

Synonyms

  • 4-18-00-02440 (Beilstein Handbook Reference)
  • BRN 0101138
  • Emicymarin
  • Periplogenin-D-digitalosid
  • Periplogenin-D-digitalosid [German]

Systematic Name

  • 5-beta-Card-20(22)-enolide, 3-beta-((6-deoxy-3-O-methyl-D-galactopyranosyl)oxy)-5,14-dihydroxy-

Registry Numbers

CAS Registry Number

  • 514-42-1

System Generated Number

  • 0000514421

Structure Descriptors

InChI

1S/C30H46O9/c1-16-23(32)25(36-4)24(33)26(38-16)39-18-5-9-27(2)20-6-10-28(3)19(17-13-22(31)37-15-17)8-12-30(28,35)21(20)7-11-29(27,34)14-18/h13,16,18-21,23-26,32-35H,5-12,14-15H2,1-4H3/t16?,18-,19+,20?,21?,23-,24?,25?,26-,27+,28+,29-,30-/m0/s1

InChIKey

MABTYQWWFMMYTE-WQRGQTCUSA-N

Smiles

C1[C@@H]2[C@@]3([C@@]([C@@H](C4=CC(=O)OC4)CC3)(CC[C@@H]2[C@@]2([C@@](C[C@@H](O[C@H]3[C@@H]([C@H]([C@@H](O)[C@@H](O3)C)OC)O)CC2)(O)C1)C)C)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LD50 intravenous 138ug/kg (0.138mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 74, Pg. 223, 1942.