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Substance Name: Actinomycin E1
RN: 1402-41-1
InChIKey: SJAVOZCXHQSWGO-OWKXVAKSSA-N

Classification Codes

  • Drug / Therapeutic Agent
  • Natural Product

Molecular Formula

  • C64-H96-N12-O16

Molecular Weight

  • 1297.5098
 
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Names and Synonyms

  • Actinomycin E1

Registry Numbers

CAS Registry Number

  • 1402-41-1

System Generated Number

  • 0001402411

Structure Descriptors

InChI

1S/C65H92N12O16/c1-17-31(6)45-62(87)77-27-21-23-40(77)61(86)73(14)29-42(79)75(16)52(33(8)19-3)65(90)92-36(11)47(58(83)68-45)70-56(81)38-25-24-34(9)54-49(38)67-50-43(44(66)53(80)35(10)55(50)93-54)57(82)71-48-37(12)91-64(89)51(30(4)5)74(15)41(78)28-72(13)60(85)39-22-20-26-76(39)63(88)46(32(7)18-2)69-59(48)84/h24-25,30-33,36-37,39-40,45-48,51-52H,17-23,26-29,66H2,1-16H3,(H,68,83)(H,69,84)(H,70,81)(H,71,82)/t31-,32-,33-,36+,37+,39-,40-,45+,46+,47-,48-,51-,52-/m0/s1

InChIKey

SJAVOZCXHQSWGO-OWKXVAKSSA-N

Smiles

CC[C@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(CC(=O)N([C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)c3ccc(c4c3nc-5c(c(c(=O)c(c5o4)C)N)C(=O)N[C@H]6[C@H](OC(=O)[C@@H](N(C(=O)CN(C(=O)[C@@H]7CCCN7C(=O)[C@H](NC6=O)[C@@H](C)CC)C)C)C(C)C)C)C)C)[C@@H](C)CC)C)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 1mg/kg (1mg/kg)   "CRC Handbook of Antibiotic Compounds," Vols.1- , Berdy, J., Boca Raton, FL, CRC Press, 1980Vol. 4(2), Pg. 67, 1980.
mouse LD50 intravenous 1000ug/kg (1mg/kg)   "Structure-Activity Relationship among the Semisynthetic Antibiotics," Perlman, D., ed., New York, Academic Press, 1977Vol. -, Pg. 427, 1977.