emodepside (CHEBI:78739)

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CHEBI:78739 - emodepside

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ChEBI ID	CHEBI:78739
ChEBI Name	emodepside
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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.
Last Modified	28 July 2014
Submitter	Gareth Owen
Downloads	Molfile

Formula	C60H90N6O14
Net Charge	0
Average Mass	1119.408
Monoisotopic Mass	1118.65150
SMILES	CC(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
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

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:	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 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
émodepside	WHO MedNet
emodepsidum	WHO MedNet
emodepsida	WHO MedNet
emodepside	WHO MedNet

Synonyms	Source
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

Manual Xrefs	Databases
Emodepside	Wikipedia
C18390	KEGG COMPOUND
1838	VSDB

Registry Numbers	Sources
CAS:155030-63-0	ChemIDplus
CAS:155030-63-0	KEGG COMPOUND

Citations