BMS-192548 (CHEBI:133806)

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ChEBI Name	BMS-192548

ChEBI ID	CHEBI:133806

Definition	A member of the class of tetracyclines with formula C₂₁H₁₈O₉, originally isolated from Aspergillus niger.

Stars	This entity has been manually annotated by the ChEBI Team.

Submitter	Julian Brandl

Supplier Information

Download	Molfile XML SDF

Formula

C21H18O9

Net Charge

Average Mass

414.363

Monoisotopic Mass

414.09508

InChI

InChI=1S/C21H18O9/c1-8(22)14-13(24)7-20(28)6-10-3-9-4-11(30-2)5-12(23)15(9)17(25)16(10)19(27)21(20,29)18(14)26/h3-5,23-24,27-29H,6-7H2,1-2H3

InChIKey

CIWXXQSJBGNZNJ-UHFFFAOYSA-N

SMILES

C=1(C2=C(C=C(C1)OC)C=C3C(C2=O)=C(C4(C(C3)(CC(=C(C4=O)C(C)=O)O)O)O)O)O

Metabolite of Species	Details
Aspergillus niger (NCBI:txid5061)	of strain WB2346 See: PubMed

Roles Classification
Biological Role(s):	neuropeptide Y receptor antagonist An antagonist that binds to and deactivates neuropeptide Y receptors. Aspergillus metabolite Any fungal metabolite produced during a metabolic reaction in the mould, Aspergillus . metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites. (via tetracyclines )

ChEBI Ontology
Outgoing	BMS-192548 (CHEBI:133806) has role Aspergillus metabolite (CHEBI:76956) BMS-192548 (CHEBI:133806) has role neuropeptide Y receptor antagonist (CHEBI:133878) BMS-192548 (CHEBI:133806) is a aromatic ether (CHEBI:35618) BMS-192548 (CHEBI:133806) is a cyclic ketone (CHEBI:3992) BMS-192548 (CHEBI:133806) is a enol (CHEBI:33823) BMS-192548 (CHEBI:133806) is a enone (CHEBI:51689) BMS-192548 (CHEBI:133806) is a methyl ketone (CHEBI:51867) BMS-192548 (CHEBI:133806) is a phenols (CHEBI:33853) BMS-192548 (CHEBI:133806) is a tertiary α-hydroxy ketone (CHEBI:139592) BMS-192548 (CHEBI:133806) is a tetracyclines (CHEBI:26895) BMS-192548 (CHEBI:133806) is tautomer of TAN-1612 (CHEBI:133807)

Incoming	TAN-1612 (CHEBI:133807) is tautomer of BMS-192548 (CHEBI:133806)

IUPAC Name

2-acetyl-3,4a,10,12,12a-pentahydroxy-8-methoxy-4a,12a-dihydrotetracene-1,11(4H,5H)-dione

Registry Number	Type	Source
7470148	Reaxys Registry Number	Reaxys

Last Modified

06 February 2018