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Substance Name: Complestatin
RN: 69598-75-0
InChIKey: JJGZGELTZPACID-NJFJLHGKSA-N

Note

  • Compound extracted from Streptomyces lavendulae mycelia; on acid hydrolysis yields D-4-hydroxyphenylglycine & D-3,5-dichloro-4-hydroxyphenylglycine & acidic chromophore; inhibits gp120-CD4 binding.

Classification Codes

  • Drug / Therapeutic Agent
  • Natural Product

Molecular Formula

  • C61-H45-Cl6-N7-O15

Molecular Weight

  • 1328.78
 
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Names and Synonyms

Name of Substance

  • Complestatin

Synonyms

  • BRN 4360574
  • Complestatin

Systematic Names

  • Benzeneacetic acid, alpha-(((8,13-bis(3,5-dichloro-4-hydroxyphenyl)-5-(((3,5-dichloro-4-hydroxyphenyl)oxoacetyl)amino)-2,4,5,6,7,8,9,10,10a,11,12,13,14,15,16,17-hexadecahydro-31-hydroxy-15-methyl-6,9,11,14-tetraoxo-18,21-etheno-1,27:23,26-dimethenopyrrolo(3',4':12,13)(1,4)diazacyclohexadecino(6,5-d)(1,7,10)oxadiazacyclohexadecin-16-yl)carbonyl)amino)-4-hydroxy-
  • Complestatin

Registry Numbers

CAS Registry Number

  • 69598-75-0

System Generated Number

  • 0069598750

Structure Descriptors

InChI

1S/C61H45Cl6N7O15/c1-74-44(56(82)73-49(61(87)88)25-4-7-32(75)8-5-25)12-24-2-9-33(10-3-24)89-45-22-27-13-35(51(45)77)26-6-11-34-31(23-68-42(34)20-26)21-43(69-59(85)50(76)30-18-40(66)54(80)41(67)19-30)55(81)70-47(28-14-36(62)52(78)37(63)15-28)57(83)71-46(27)58(84)72-48(60(74)86)29-16-38(64)53(79)39(65)17-29/h2-11,13-20,22-23,43-44,46-49,68,75,77-80H,12,21H2,1H3,(H,69,85)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88)/t43-,44-,46+,47-,48+,49+/m0/s1

InChIKey

JJGZGELTZPACID-NJFJLHGKSA-N

Smiles

N1(C([C@H](NC([C@@H]2NC([C@@H](NC([C@@H](NC(C(c3cc(c(O)c(c3)Cl)Cl)=O)=O)Cc3c4ccc(c5cc2cc(Oc2ccc(C[C@H]1C(N[C@@H](C(=O)O)c1ccc(O)cc1)=O)cc2)c5O)cc4[nH]c3)=O)c1cc(c(O)c(c1)Cl)Cl)=O)=O)c1cc(Cl)c(c(c1)Cl)O)=O)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 intravenous 20mg/kg (20mg/kg)   Journal of Antibiotics. Vol. 42, Pg. 236, 1989.
guinea pig LD50 oral > 2gm/kg (2000mg/kg)   Journal of Antibiotics. Vol. 42, Pg. 236, 1989.
mouse LD50 intravenous 20mg/kg (20mg/kg)   Journal of Antibiotics. Vol. 42, Pg. 236, 1989.
mouse LD50 oral > 2gm/kg (2000mg/kg)   Journal of Antibiotics. Vol. 42, Pg. 236, 1989.
rat LD50 intravenous 20mg/kg (20mg/kg)   Journal of Antibiotics. Vol. 42, Pg. 236, 1989.
rat LD50 oral > 2gm/kg (2000mg/kg)   Journal of Antibiotics. Vol. 42, Pg. 236, 1989.