CHEBI:78739 - emodepside

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ChEBI Name emodepside ChEBI ID CHEBI:78739 Definition A 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. Stars This entity has been manually annotated by the ChEBI Team. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Wikipedia License Read full article at Wikipedia Formula C60H90N6O14 Net Charge 0 Average Mass 1119.38840 Monoisotopic Mass 1118.65150 InChI InChI=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 InChIKey ZMQMTKVVAMWKNY-YSXLEBCMSA-N SMILES CC(C)C[C@@H]1N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc2ccc(cc2)N2CCOCC2)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc2ccc(cc2)N2CCOCC2)OC1=O Roles Classification Chemical Role(s): Bronsted base A molecular entity capable of accepting a hydron from a donor (Bronsted acid). (via organic amino compound ) Application(s): antinematodal drug A substance used in the treatment or control of nematode infestations. anthelminthic drug Substance intended to kill parasitic worms (helminths). (via cyclooctadepsipeptide ) View more via ChEBI Ontology ChEBI Ontology Outgoing 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 Sources emodepsida WHO MedNet emodepside WHO MedNet émodepside WHO MedNet emodepsidum WHO MedNet Synonyms Sources 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 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 Manual Xrefs Databases 1838 VSDB C18390 KEGG COMPOUND Emodepside Wikipedia View more database links Registry Number Type Source 155030-63-0 CAS Registry Number ChemIDplus Citations Types Sources 12613766 PubMed citation Europe PMC 13678839 PubMed citation Europe PMC 15796017 PubMed citation Europe PMC 16228263 PubMed citation Europe PMC 16228266 PubMed citation Europe PMC 21415309 PubMed citation Europe PMC 21739370 PubMed citation Europe PMC 21910990 PubMed citation Europe PMC 22539031 PubMed citation Europe PMC 23756961 PubMed citation Europe PMC 24793743 PubMed citation Europe PMC Last Modified 28 July 2014