PM-94128

CHEBI:66766 ·resolve ·ANTIMICROBIAL_UNSPECIFIED ·EXACT SEEDED

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. — ChEBI

Machine-generated and unreviewed. Identity, structure and cross-references come straight from ChEBI's and CARD's own data; no curator has signed off on this record yet.

Classification

Strictly broader compounds or drug classes this molecule belongs to.

CHEBI:29347 CHEBI:29347
CHEBI:33853 CHEBI:33853
CHEBI:35681 CHEBI:35681
CHEBI:38758 CHEBI:38758
CHEBI:50994 CHEBI:50994

Chemical structure

Computed structure properties
Molecular formula	C22H34N2O6
Charge	0
Average mass	422.522 Da
Monoisotopic mass	422.24169 Da
Source	ChEBI
InChIKey	ZGMSHKBULLTJHQ-UHBFJLORSA-N

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

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

Also called

(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 (EXACT_SYNONYM)— chebi

Cross-references

Equivalent identifiers for this same structure in other resources.

reaxys:9592808

Activity roles

Every antimicrobial role a source asserts for this compound — the unreduced evidence behind its antimicrobial_class.

CHEBI:33281 CHEBI:33281

Source concepts

Every upstream concept that resolved to this record. The merge is the product: this is what shows ChEBI and CARD are describing the same structure.

Upstream concepts merged into this record
Source	Native ID	Label	Minted CURIE	Version
CHEBI	`CHEBI:66766`	PM-94128	`antibioticmech:chebi-a3e8016099`	2026-08-30

Curation history

SEEDED_FROM_SOURCES 2026-08-30 · seed_from_sources
Seeded from data/raw/ inventories (CHEBI)
RESEEDED_FROM_SOURCES 2026-08-30 · seed_from_sources
Re-seeded from updated data/raw/ inventories
RESEEDED_FROM_SOURCES 2026-08-30 · seed_from_sources
Re-seeded from updated data/raw/ inventories

Provenance

Seeded by scripts/seed_from_sources.py from the committed inventories in data/raw/. View the record.