CHEBI:69023 - preaustinoid A

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ChEBI Name preaustinoid A
ChEBI ID CHEBI:69023
Definition A meroterpenoid found in Penicillium rubrum.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information ZINC000073168772
Download Molfile XML SDF
Formula C26H36O6
Net Charge 0
Average Mass 444.568
Monoisotopic Mass 444.25119
InChI InChI=1S/C26H36O6/c1-14-23(5)13-16-22(4)11-10-17(27)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 IRPHRMHQEPXQQF-RFMSQVAGSA-N
SMILES [H][C@]12CC[C@@]3(C)[C@@]([H])(C[C@]4(C)C(=C)[C@@]3(C(=O)OC)C(=O)[C@@](C)(O)C4=O)[C@]1(C)CCC(=O)C2(C)C
Metabolite of Species Details
Penicillium rubrum (NCBI:txid1266769) Chloroform extract See: PubMed
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via meroterpenoid )
Penicillium metabolite
Any fungal metabolite produced during a metabolic reaction in Penicillium.
antibacterial agent
A substance (or active part thereof) that kills or slows the growth of bacteria.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing preaustinoid A (CHEBI:69023) has role Penicillium metabolite (CHEBI:76964)
preaustinoid A (CHEBI:69023) has role antibacterial agent (CHEBI:33282)
preaustinoid A (CHEBI:69023) has role metabolite (CHEBI:25212)
preaustinoid A (CHEBI:69023) is a carbopolycyclic compound (CHEBI:35294)
preaustinoid A (CHEBI:69023) is a carboxylic ester (CHEBI:33308)
preaustinoid A (CHEBI:69023) is a cyclic terpene ketone (CHEBI:36130)
preaustinoid A (CHEBI:69023) is a meroterpenoid (CHEBI:64419)
preaustinoid A (CHEBI:69023) is a tertiary α-hydroxy ketone (CHEBI:139592)
preaustinoid A (CHEBI:69023) is a tertiary alcohol (CHEBI:26878)
IUPAC Name
methyl (4aS,6aS,7R,9S,11R,12aS,12bS)-9-hydroxy-4,4,6a,9,11,12b-hexamethyl-13-methylidene-3,8,10-trioxotetradecahydro-7,11-methanocycloocta[a]naphthalene-7(2H)-carboxylate
Synonym Source
preaustinoid A UniProt
Registry Number Type Source
9304223 Reaxys Registry Number Reaxys
Citations Waiting for Citations
Last Modified
20 August 2020
General Comment
2020-08-20 Structure updated as a result of PMID:23865690