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Substance Name: Barbinine
RN: 123497-99-4
InChIKey: VBFGMIUWGBSAGV-NWERHFLCSA-N

Classification Code

  • Natural Product

Molecular Formula

  • C36-H46-N2-O10

Molecular Weight

  • 666.763
 
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Names and Synonyms

Results Name

  • Barbinine

Synonym

  • Barbinine

Systematic Name

  • Aconitan-14-one, 7,8-dihydroxy-20-ethyl-4-(((2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoyl)oxy)methyl)-1,6,16-trimethoxy-, (1-alpha,4(S),6-beta,16-beta)-

Registry Numbers

CAS Registry Number

  • 123497-99-4

System Generated Number

  • 0123497994

Structure Descriptors

InChI

1S/C36H46N2O10/c1-6-37-16-33(17-48-31(42)19-9-7-8-10-22(19)38-25(39)13-18(2)30(38)41)12-11-24(46-4)35-21-14-20-23(45-3)15-34(43,26(21)27(20)40)36(44,32(35)37)29(47-5)28(33)35/h7-10,18,20-21,23-24,26,28-29,32,43-44H,6,11-17H2,1-5H3/t18-,20-,21-,23-,24-,26+,28+,29-,32?,33-,34+,35?,36?/m0/s1

InChIKey

VBFGMIUWGBSAGV-NWERHFLCSA-N

Smiles

N1(C([C@H](CC1=O)C)=O)c1c(cccc1)C(=O)OC[C@]12C[N@@]([C@@H]3[C@@]4([C@@H]1[C@@H](OC)[C@@]3([C@@]1(O)C[C@@H]([C@H]3C[C@@H]4[C@H]1C3=O)OC)O)[C@H](CC2)OC)CC

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 subcutaneous 175mg/kg (175mg/kg) BEHAVIORAL: ATAXIA Journal of Agricultural and Food Chemistry. Vol. 41, Pg. 96, 1993.