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CHEBI:66494 - YM-47141

ChEBI IDCHEBI:66494
ChEBI NameYM-47141
Stars
DefinitionA 18-membered cyclodepsipeptide isolated from the culture broth of Flexibacter. It exhibits potent inhibitory activity against human leukocyte elastase (EC 6.5.1.1.).
Last Modified18 October 2012
DownloadsMolfile
FormulaC46H62N8O13
Net Charge0
Average Mass935.045
Monoisotopic Mass934.44363
SMILES[H][C@@]1(NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)Cc2ccccc2)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C)C(=O)O[C@@H]1C
InChIInChI=1S/C46H62N8O13/c1-23(2)18-30-38(58)39(59)45(65)52-31(19-24(3)4)41(61)51-33(22-34(47)56)40(60)48-25(5)46(66)67-27(7)37(44(64)50-30)54-43(63)36(26(6)55)53-42(62)32(20-28-14-10-8-11-15-28)49-35(57)21-29-16-12-9-13-17-29/h8-17,23-27,30-33,36-37,55H,18-22H2,1-7H3,(H2,47,56)(H,48,60)(H,49,57)(H,50,64)(H,51,61)(H,52,65)(H,53,62)(H,54,63)/t25-,26-,27-,30+,31+,32+,33+,36+,37+/m1/s1
InChIKeyRLFDHDLZRRLOSI-VFLTUTPWSA-N
Species of MetaboliteComponentSourceComments
Flexibacter (ncbitaxon:1005) - PubMed (8557598) Strain: Q17897
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
antimicrobial agent  A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.
EC 3.4.21.37 (leukocyte elastase) inhibitor  An EC 3.4.21.* (serine endopeptidase) inhibitor that interferes with the activity of leukocyte elastase (EC 3.4.21.37).
ChEBI Ontology
Outgoing Relation(s)
YM-47141 (CHEBI:66494) has role antimicrobial agent (CHEBI:33281)
YM-47141 (CHEBI:66494) has role EC 3.4.21.37 (leukocyte elastase) inhibitor (CHEBI:64922)
YM-47141 (CHEBI:66494) has role metabolite (CHEBI:25212)
YM-47141 (CHEBI:66494) is a cyclodepsipeptide (CHEBI:35213)
YM-47141 (CHEBI:66494) is a macrocycle (CHEBI:51026)
IUPAC Name 
N-(phenylacetyl)-L-phenylalanyl-N-[(3R,6S,9S,14S,17S,18R)-6-(2-amino-2-oxoethyl)-3,18-dimethyl-9,14-bis(2-methylpropyl)-2,5,8,11,12,13,16-heptaoxo-1-oxa-4,7,10,15-tetraazacyclooctadecan-17-yl]-L-threoninamide
Registry NumbersSources
Reaxys:7461381Reaxys
Citations