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Substance Name: Circulin A
RN: 5854-98-8
InChIKey: CQLCVUOURZVYSE-FUXMXFBNSA-N

Note

  • A macrocyclic knotted peptide having anti-HIV activity.

Classification Codes

  • Drug / Therapeutic Agent
  • Natural Product

Molecular Formula

  • C53-H100-N16-O13

Molecular Weight

  • 1169.47
 
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Names and Synonyms

Name of Substance

  • Circulin A

Systematic Names

  • Circulin A
  • Circulin A (Bacillus circulans) (9CI)

Registry Numbers

CAS Registry Number

  • 5854-98-8

System Generated Number

  • 0005854988

Structure Descriptors

InChI

1S/C53H100N16O13/c1-9-29(5)13-11-12-14-40(72)60-33(15-21-54)48(77)69-43(32(8)71)53(82)65-36(18-24-57)45(74)63-38-20-26-59-51(80)42(31(7)70)68-49(78)37(19-25-58)62-44(73)35(17-23-56)64-52(81)41(30(6)10-2)67-50(79)39(27-28(3)4)66-46(75)34(16-22-55)61-47(38)76/h28-39,41-43,70-71H,9-27,54-58H2,1-8H3,(H,59,80)(H,60,72)(H,61,76)(H,62,73)(H,63,74)(H,64,81)(H,65,82)(H,66,75)(H,67,79)(H,68,78)(H,69,77)/t29?,30?,31?,32-,33+,34+,35+,36+,37-,38+,39-,41+,42+,43?/m1/s1

InChIKey

CQLCVUOURZVYSE-FUXMXFBNSA-N

Smiles

C1CNC([C@H]([C@@H](O)C)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC([C@H]([C@H](C)CC)NC([C@H](NC([C@@H](NC([C@H]1NC([C@@H](NC([C@@H]([C@@H](C)O)NC([C@H](CCN)NC(=O)CCCC[C@@H](CC)C)=O)=O)CCN)=O)=O)CCN)=O)CC(C)C)=O)=O)CCN)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 10mg/kg (10mg/kg)   "CRC Handbook of Antibiotic Compounds," Vols.1- , Berdy, J., Boca Raton, FL, CRC Press, 1980Vol. 4(1), Pg. 340, 1980.
mouse LD50 subcutaneous 68mg/kg (68mg/kg)   "CRC Handbook of Antibiotic Compounds," Vols.1- , Berdy, J., Boca Raton, FL, CRC Press, 1980Vol. 4(1), Pg. 340, 1980.