CHEBI:66766 - PM-94128

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ChEBI Name PM-94128
ChEBI ID CHEBI:66766
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C22H34N2O6
Net Charge 0
Average Mass 422.51520
Monoisotopic Mass 422.24169
InChI InChI=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
InChIKey ZGMSHKBULLTJHQ-UHBFJLORSA-N
SMILES [H][C@]1(Cc2cccc(O)c2C(=O)O1)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@@H](O)[C@@H](N)CC(C)C
Metabolite of Species Details
Bacillus sp. (NCBI:txid1409) of strain PhM PHD 090 See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Biological Role(s): antimicrobial agent
A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.
bacterial metabolite
Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
Application(s): antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Number Type Source
9592808 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
14572254 PubMed citation Europe PMC
19722511 PubMed citation Europe PMC
9099230 PubMed citation Europe PMC
Last Modified
06 March 2014