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Substance Name: Brucine sulfate heptahydrate
RN: 60583-39-3
UNII: O900CDH328
InChIKey: PPJIVFYMRNHHTJ-JYGVWXPPSA-N

Classification Codes

  • Drug / Therapeutic Agent
  • Natural Product

Molecular Formula

  • C46-H52-N4-O8.H2-O4-S.7H2-O

Molecular Weight

  • 1013.1182
 
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Names and Synonyms

Name of Substance

  • Brucine sulfate heptahydrate

Synonyms

  • 2,3-Dimethoxystrychnidin-10-one sulfate (1:1) heptahydrate
  • Brucine sulfate heptahydrate
  • UNII-O900CDH328

Systematic Name

  • Strychnidin-10-one, 2,3-dimethoxy-, sulfate (1:1), heptahydrate

Registry Numbers

CAS Registry Number

  • 60583-39-3

FDA UNII

  • O900CDH328

Other Registry Number

  • 5787-00-8

System Generated Number

  • 0060583393

Molecular Formulas

Molecular Formula

  • C46-H52-N4-O8.H2-O4-S.7H2-O

Molecular Formula Fragments

  • C46-H52-N4-O8
  • COMPONENT
  • H2-O
  • H2-O4-S

Structure Descriptors

InChI

1S/2C23H26N2O4.H2O4S.7H2O/c2*1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18;1-5(2,3)4;;;;;;;/h2*3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3;(H2,1,2,3,4);7*1H2/t2*13-,18-,19-,21-,22-,23+;;;;;;;;/m00......../s1

InChIKey

PPJIVFYMRNHHTJ-JYGVWXPPSA-N

Smiles

O.O.O.O.O.O.O.COc1cc2N3[C@H]4[C@@H]5[C@H](CC3=O)OCC=C6CN7CC[C@]4([C@@H]7C[C@H]56)c2cc1OC.COc8cc9N%10[C@H]%11[C@@H]%12[C@H](CC%10=O)OCC=C%13CN%14CC[C@]%11([C@@H]%14C[C@H]%12%13)c9cc8OC.OS(=O)(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 15400ug/kg (15.4mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD Journal of Ethnopharmacology. Vol. 35, Pg. 295, 1992.