TAN-1612 (CHEBI:133807)

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ChEBI Name	TAN-1612

ChEBI ID	CHEBI:133807

Definition	A member of the class of tetracyclines with formula C₂₁H₁₈O₉, originally isolated from Penicillium claviforme.

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

414.366

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/h3-5,23-25,28-29H,6-7H2,1-2H3

InChIKey

CHBGBJNXHMNLOQ-UHFFFAOYSA-N

SMILES

C=1(C2=C(C=C(C1)OC)C=C3C(=C2O)C(C4(C(C3)(CC(=C(C4=O)C(C)=O)O)O)O)=O)O

Metabolite of Species	Details
Penicillium claviforme	See: PubMed

Roles Classification
Biological Role(s):	neurokinin-1 receptor antagonist An antagonist at the neurokinin-1 receptor. neuropeptide Y receptor antagonist An antagonist that binds to and deactivates neuropeptide Y receptors. fungal metabolite Any eukaryotic metabolite produced during a metabolic reaction in fungi, the kingdom that includes microorganisms such as the yeasts and moulds. 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	TAN-1612 (CHEBI:133807) has role fungal metabolite (CHEBI:76946) TAN-1612 (CHEBI:133807) has role neurokinin-1 receptor antagonist (CHEBI:55350) TAN-1612 (CHEBI:133807) has role neuropeptide Y receptor antagonist (CHEBI:133878) TAN-1612 (CHEBI:133807) is a aromatic ether (CHEBI:35618) TAN-1612 (CHEBI:133807) is a cyclic ketone (CHEBI:3992) TAN-1612 (CHEBI:133807) is a enol (CHEBI:33823) TAN-1612 (CHEBI:133807) is a enone (CHEBI:51689) TAN-1612 (CHEBI:133807) is a methyl ketone (CHEBI:51867) TAN-1612 (CHEBI:133807) is a phenols (CHEBI:33853) TAN-1612 (CHEBI:133807) is a tertiary α-hydroxy ketone (CHEBI:139592) TAN-1612 (CHEBI:133807) is a tetracyclines (CHEBI:26895) TAN-1612 (CHEBI:133807) is conjugate acid of TAN-1612(1−) (CHEBI:146217) TAN-1612 (CHEBI:133807) is tautomer of BMS-192548 (CHEBI:133806)

Incoming	TAN-1612(1−) (CHEBI:146217) is conjugate base of TAN-1612 (CHEBI:133807) BMS-192548 (CHEBI:133806) is tautomer of TAN-1612 (CHEBI:133807)

IUPAC Name

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

Registry Number	Type	Source
21932329	Reaxys Registry Number	Reaxys

Last Modified

09 March 2020