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Substance Name: Cinerubine B
RN: 35906-51-5
InChIKey: ZBDDFHXUDIPRSM-DQCCILMQSA-N

Classification Codes

  • Drug / Therapeutic Agent
  • Mutation Data
  • Natural Product

Molecular Formula

  • C42-H51-N-O16

Molecular Weight

  • 825.856
 
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Names and Synonyms

Name of Substance

  • Cinerubine B

Synonyms

  • Antibiotic MA 144B2
  • Cinerubin B
  • Cinerubine B
  • MA144 B2
  • NSC 18335
  • NSC 62490
  • Tauromycetin-III
  • Tavromycetin III

Systematic Names

  • 1-Naphthacenecarboxylic acid, 4-(((2''',3''-anhydro)-O-3,6-dideoxy-alpha-L-erythro-hexopyranos-4-ulos-1-yl(1-4)-O-2,6-dideoxy-alpha-L-lyxo-hexopyranosyl(1-4)-2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7,10-tetrahydroxy-6,11-dioxo-, methyl ester, (1R-(1-alpha,2-beta,4-beta))-
  • 1-Naphthacenecarboxylic acid, 4-(((2''',3''-anhydro)-O-3,6-dideoxy-alpha-L-erythro-hexopyranos-4-ulos-1-yl-(1-4)-O-2,6-dideoxy-alpha-L-lyxo-hexopyranosyl-(1-4)-2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7,10
  • 1-Naphthacenecarboxylic acid, 4-(((2''',3''-anhydro)-O-3,6-dideoxy-alpha-L-erythro-hexopyranos-4-ulos-1-yl-(1-4)-O-2,6-dideoxy-alpha-L-lyxo-hexopyranosyl-(1-4)-2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7,10-tetrahydro-6,11-dioxo-, methyl ester, (1R-(1alpha,2beta,4beta))-
  • 1-Naphthacenecarboxylic acid,4-(((2''',3''-anhydro)-O-3,6-dideoxy-alpha-L-erythro-hexopyranos-4-ulos-1-yl-(1-4)-O-2,6-dideoxy-alpha-L-lyxo-hexopyranosyl-(1-4)-2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7,10-

Registry Numbers

CAS Registry Number

  • 35906-51-5

System Generated Number

  • 0035906515

Structure Descriptors

InChI

1S/C42H51NO16/c1-8-42(51)15-27(30-19(34(42)40(50)52-7)11-20-31(36(30)48)37(49)33-23(45)10-9-22(44)32(33)35(20)47)57-28-12-21(43(5)6)38(17(3)53-28)58-29-14-25-39(18(4)54-29)59-41-26(56-25)13-24(46)16(2)55-41/h9-11,16-18,21,25-29,34,38-39,41,44-45,48,51H,8,12-15H2,1-7H3/t16-,17-,18-,21-,25-,26-,27-,28-,29-,34-,38+,39+,41-,42+/m0/s1

InChIKey

ZBDDFHXUDIPRSM-DQCCILMQSA-N

Smiles

c12C(=O)c3c(ccc(c3C(c1cc1[C@H]([C@@](O)(CC)C[C@@H](c1c2O)O[C@@H]1O[C@H]([C@@H](O[C@H]2C[C@@H]3O[C@H]4CC(=O)[C@@H](O[C@H]4O[C@@H]3[C@@H](O2)C)C)[C@H](C1)N(C)C)C)C(=O)OC)=O)O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 24mg/kg (24mg/kg)   "CRC Handbook of Antibiotic Compounds," Vols.1- , Berdy, J., Boca Raton, FL, CRC Press, 1980Vol. 3, Pg. 96, 1980.
mouse LD50 intravenous 15mg/kg (15mg/kg)   "CRC Handbook of Antibiotic Compounds," Vols.1- , Berdy, J., Boca Raton, FL, CRC Press, 1980Vol. 3, Pg. 96, 1980.
mouse LD50 oral 67mg/kg (67mg/kg)   "CRC Handbook of Antibiotic Compounds," Vols.1- , Berdy, J., Boca Raton, FL, CRC Press, 1980Vol. 3, Pg. 96, 1980.
mouse LD50 subcutaneous 45mg/kg (45mg/kg)   "CRC Handbook of Antibiotic Compounds," Vols.1- , Berdy, J., Boca Raton, FL, CRC Press, 1980Vol. 3, Pg. 96, 1980.