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Substance Name: Aeroplysinin I
RN: 28656-91-9
InChIKey: BGYNLOSBKBOJJD-UHFFFAOYSA-N

Notes

  • Antibacterial cpd from sponge, Verongia aerophoba.
  • Isolated from sponge Aplysina sp.

Classification Codes

  • Drug / Therapeutic Agent
  • Natural Product

Molecular Formula

  • C9-H9-Br2-N-O3

Molecular Weight

  • 338.982
 
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Names and Synonyms

Name of Substance

  • Aeroplysinin I

Synonyms

  • (1S-trans)-3,5-Dibromo-1,6-dihydroxy-4-methoxy-2,4-cyclohexadiene-1-acetonitrile
  • Aeroplysinin I
  • NSC 170364

Systematic Name

  • 2,4-Cyclohexadiene-1-acetonitrile, 3,5-dibromo-1,6-dihydroxy-4-methoxy-, (1S-trans)-

Registry Numbers

CAS Registry Number

  • 28656-91-9

Other Registry Number

  • 34140-52-8

System Generated Number

  • 0028656919

Structure Descriptors

InChI

1S/C9H9Br2NO3/c1-15-7-5(10)4-9(14,2-3-12)8(13)6(7)11/h4,8,13-14H,2H2,1H3

InChIKey

BGYNLOSBKBOJJD-UHFFFAOYSA-N

Smiles

C1(=C(C(Br)=C[C@@]([C@@H]1O)(CC#N)O)OC)Br

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 202mg/kg (202mg/kg)   Zeitschrift fuer Naturforschung, Section C: Biosciences. Vol. 44, Pg. 680, 1989.