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CHEBI:66766 - PM-94128

ChEBI IDCHEBI:66766
ChEBI NamePM-94128
Stars
DefinitionA a monocarboxylic acid amide obtained by the formal condensation of the amino group of 3-[(1S)-1-amino-3-methylbutyl]-8-hydroxy-3,4-dihydro-1H-isochromen-1-one with the carboxy group of 4-amino-2,3-dihydroxy-6-methylheptanoic acid (the 2S,3S,4S stereoisomer). It is isolated from the culture broth of Bacillus sp.PhM-PHD-090 and exhibits potent antitumour activity.
Last Modified6 March 2014
DownloadsMolfile
FormulaC22H34N2O6
Net Charge0
Average Mass422.522
Monoisotopic Mass422.24169
SMILES[H][C@@]1([C@H](CC(C)C)NC(=O)[C@@H](O)[C@@H](O)[C@@H](N)CC(C)C)Cc2cccc(O)c2C(=O)O1
InChIInChI=1S/C22H34N2O6/c1-11(2)8-14(23)19(26)20(27)21(28)24-15(9-12(3)4)17-10-13-6-5-7-16(25)18(13)22(29)30-17/h5-7,11-12,14-15,17,19-20,25-27H,8-10,23H2,1-4H3,(H,24,28)/t14-,15-,17-,19-,20-/m0/s1
InChIKeyZGMSHKBULLTJHQ-UHBFJLORSA-N
Species of MetaboliteComponentSourceComments
Bacillus sp. (ncbitaxon:1409) - PubMed (9099230) Strain: PhM PHD 090
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
bacterial metabolite  Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
antimicrobial agent  A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
PM-94128 (CHEBI:66766) has role antimicrobial agent (CHEBI:33281)
PM-94128 (CHEBI:66766) has role antineoplastic agent (CHEBI:35610)
PM-94128 (CHEBI:66766) has role bacterial metabolite (CHEBI:76969)
PM-94128 (CHEBI:66766) is a isocoumarins (CHEBI:38758)
PM-94128 (CHEBI:66766) is a monocarboxylic acid amide (CHEBI:29347)
PM-94128 (CHEBI:66766) is a phenols (CHEBI:33853)
PM-94128 (CHEBI:66766) is a primary amino compound (CHEBI:50994)
PM-94128 (CHEBI:66766) is a secondary alcohol (CHEBI:35681)
IUPAC Name 
(2S,3S,4S)-4-amino-2,3-dihydroxy-N-{(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-isochromen-3-yl]-3-methylbutyl}-6-methylheptanamide
Registry NumbersSources
Reaxys:9592808Reaxys
Citations