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:

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.

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.

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