preaustinoid A1 (CHEBI:69026)

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CHEBI:69026 - preaustinoid A1

ChEBI ID	CHEBI:69026
ChEBI Name	preaustinoid A1
Stars
Definition	A meroterpenoid found in Penicillium rubrum and Penicillium species. It has been found to exhibit inhibitory activity against the production of interleukin 1-β from induced inflammasomes.
Last Modified	18 August 2020
Downloads	Molfile

Formula	C26H36O7
Net Charge	0
Average Mass	460.567
Monoisotopic Mass	460.24610
SMILES	[H][C@@]12C[C@]3(C)C(=C)[C@@](C(=O)OC)(C(=O)[C@@](C)(O)C3=O)[C@@]1(C)CC[C@]1([H])C(C)(C)OC(=O)CC[C@@]21C
InChI	InChI=1S/C26H36O7/c1-14-23(5)13-16-22(4)11-10-17(27)33-21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h15-16,31H,1,9-13H2,2-8H3/t15-,16+,22-,23-,24+,25+,26+/m1/s1
InChIKey	XBLDTXYFLHSWHN-RFMSQVAGSA-N

Species of Metabolite	Component	Source	Comments
Penicillium rubrum (ncbitaxon:1266769)	-	PubMed (21916432)	Chloroform extract
Penicillium sp. (ncbitaxon:5081)	-	PubMed (21916432)

Roles Classification

Biological Roles:

cysteine protease inhibitor Any protease inhibitor that restricts the action of a cysteine protease.

metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.

Penicillium metabolite Any fungal metabolite produced during a metabolic reaction in Penicillium.

metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.

ChEBI Ontology

Outgoing Relation(s)
	preaustinoid A1 (CHEBI:69026) has role Penicillium metabolite (CHEBI:76964)
	preaustinoid A1 (CHEBI:69026) has role cysteine protease inhibitor (CHEBI:64152)
	preaustinoid A1 (CHEBI:69026) has role metabolite (CHEBI:25212)
	preaustinoid A1 (CHEBI:69026) is a carboxylic ester (CHEBI:33308)
	preaustinoid A1 (CHEBI:69026) is a cyclic terpene ketone (CHEBI:36130)
	preaustinoid A1 (CHEBI:69026) is a meroterpenoid (CHEBI:64419)
	preaustinoid A1 (CHEBI:69026) is a organic heterotetracyclic compound (CHEBI:38163)
	preaustinoid A1 (CHEBI:69026) is a terpene lactone (CHEBI:37668)
	preaustinoid A1 (CHEBI:69026) is a tertiary alcohol (CHEBI:26878)
	preaustinoid A1 (CHEBI:69026) is a tertiary α-hydroxy ketone (CHEBI:139592)

IUPAC Name
methyl (5aS,7aS,8R,10S,12R,13aS,13bS)-10-hydroxy-5,5,7a,10,12,13b-hexamethyl-14-methylidene-3,9,11-trioxotetradecahydro-8,12-methanocycloocta[3,4]benzo[1,2-c]oxepine-8(5H)-carboxylate

UniProt Name	Source
preaustinoid A1	UniProt

Manual Xrefs	Databases
8SX	PDBeChem

Registry Numbers	Sources
Reaxys:21969350	Reaxys

Citations