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Substance Name: Aculeacin A
RN: 58814-86-1
InChIKey: FBCLKBXYZRAXNA-PDIPHZEPSA-N

Note

  • A cyclic hexapeptide echinocandin.

Classification Codes

  • Anti-Infective Agents
  • Antifungal Agents
  • Drug / Therapeutic Agent
  • Mutation Data
  • Natural Product

Molecular Formula

  • C50-H81-N7-O16

Molecular Weight

  • 1079.2478
 
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Names and Synonyms

Name of Substance

  • Aculeacin A

Systematic Names

  • Aculeacin A
  • Echinocandin B, 1-((4R,5R)-4,5-dihydroxy-N(sup 2)-(1-oxohexadecyl)-L-ornithine)- (9CI)

Registry Numbers

CAS Registry Number

  • 58814-86-1

System Generated Number

  • 0058814861

Structure Descriptors

InChI

1S/C51H82N8O17/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-37(66)53-32-23-35(64)47(72)57-49(74)41-42(67)27(2)25-59(41)51(76)39(34(63)24-36(52)65)55-48(73)40(44(69)43(68)29-18-20-30(61)21-19-29)56-46(71)33-22-31(62)26-58(33)50(75)38(28(3)60)54-45(32)70/h18-21,27-28,31-35,38-44,47,60-64,67-69,72H,4-17,22-26H2,1-3H3,(H2,52,65)(H,53,66)(H,54,70)(H,55,73)(H,56,71)(H,57,74)/t27-,28+,31+,32-,33-,34+,35+,38-,39-,40-,41-,42-,43-,44-,47+/m0/s1

InChIKey

FBCLKBXYZRAXNA-PDIPHZEPSA-N

Smiles

CCCCCCCCCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c4ccc(O)cc4)[C@H](O)CC(=O)N

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intramuscular 600mg/kg (600mg/kg)   United States Patent Document. Vol. #3978210,
mouse LD50 intraperitoneal 600mg/kg (600mg/kg)   United States Patent Document. Vol. #3978210,
mouse LD50 intravenous 350mg/kg (350mg/kg)   Journal of Antibiotics. Vol. 30, Pg. 297, 1977.
mouse LD50 oral > 3gm/kg (3000mg/kg)   United States Patent Document. Vol. #3978210,