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CHEBI:78739 - emodepside

Default Structure
ChEBI IDCHEBI:78739
ChEBI Nameemodepside
Stars
DefinitionA cyclooctadepsipeptide consisting of D-lactoyl, N-methyl-L-leucyl, 3-[4-(4-morpholinyl)phenyl]-D-lactoyl, N-methyl-L-leucyl, D-lactoyl, N-methyl-L-leucyl, 3-[4-(4-morpholinyl)phenyl]-D-lactoyl, and N-methyl-L-leucyl residues joined in sequence to give a 24-membered macrocycle. An anthelmintic, it is used with praziquantel for the treatment and control of hookworm, roundworm and tapeworm infections in cats.
Last Modified28 July 2014
SubmitterGareth Owen
DownloadsMolfile
FormulaC60H90N6O14
Net Charge0
Average Mass1119.408
Monoisotopic Mass1118.65150
SMILESCC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C
InChIInChI=1S/C60H90N6O14/c1-37(2)31-47-57(71)77-41(9)53(67)61(11)50(34-40(7)8)60(74)80-52(36-44-17-21-46(22-18-44)66-25-29-76-30-26-66)56(70)64(14)48(32-38(3)4)58(72)78-42(10)54(68)62(12)49(33-39(5)6)59(73)79-51(55(69)63(47)13)35-43-15-19-45(20-16-43)65-23-27-75-28-24-65/h15-22,37-42,47-52H,23-36H2,1-14H3/t41-,42-,47+,48+,49+,50+,51-,52-/m1/s1
InChIKeyZMQMTKVVAMWKNY-YSXLEBCMSA-N
Wikipedia
Roles Classification
Chemical Roles:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Applications:
anthelminthic drug  Substance intended to kill parasitic worms (helminths).
antinematodal drug  A substance used in the treatment or control of nematode infestations.
anthelminthic drug  Substance intended to kill parasitic worms (helminths).
ChEBI Ontology
Outgoing Relation(s)
emodepside (CHEBI:78739) has role anthelminthic drug (CHEBI:35443)
emodepside (CHEBI:78739) has role antinematodal drug (CHEBI:35444)
emodepside (CHEBI:78739) is a cyclooctadepsipeptide (CHEBI:78740)
emodepside (CHEBI:78739) is a semisynthetic derivative (CHEBI:72588)
IUPAC Name 
(3S,6R,9S,12R,15S,18R,21S,24R)-3,9,15,21-tetraisobutyl-4,6,10,16,18,22-hexamethyl-12,24-bis[4-(morpholin-4-yl)benzyl]-1,7,13,19-tetraoxa-4,10,16,22-tetraazacyclotetracosane-2,5,8,11,14,17,20,23-octone
INNs  Source
emodepsidaWHO MedNet
emodepsideWHO MedNet
émodepsideWHO MedNet
emodepsidumWHO MedNet
Synonyms  Source
BAY 44-4400ChEMBL
BAY-44-4400ChEMBL
cyclo[(R)-lactoyl-N-methyl-L-leucyl-(R)-3-(p-morpholinophenyl)lactoyl-N-methyl-L-leucyl-(R)-lactoyl-N-methyl-L-leucyl-(R)-3-(p-morpholinophenyl)lactoyl-N-methyl-L-leucyl]ChemIDplus
cyclo [D-2-hydroxypropanoyl-N-methyl-L-leucyl-3-[4-(4-morpholinyl)phenyl]-D-2-hydroxypropanoyl-N-methyl-L-leucyl-D-2-hydroxypropanoyl-N-methyl-L-leucyl-3-[4-(4-morpholinyl)phenyl]-D-2-hydroxypropanoyl-N-methyl-L-leucyl]ChEBI
cyclo {D-lactoyl-N-methyl-L-leucyl-3-[4-(4-morpholinyl)phenyl]-D-lactoyl-N-methyl-L-leucyl-D-lactoyl-N-methyl-L-leucyl-3-[4-(4-morpholinyl)phenyl]-D-lactoyl-N-methyl-L-leucyl}ChEBI
PF 1022-221ChEMBL
Brand Names  Source
Emodepside component of procoxChEMBL
Emodepside component of profenderChEMBL
Manual XrefsDatabases
1838VSDB
C18390KEGG COMPOUND
EmodepsideWikipedia
Registry NumbersSources
CAS:155030-63-0KEGG COMPOUND
CAS:155030-63-0ChemIDplus
Citations