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CHEBI:69022 - berkeleytrione
| Formula | C26H34O7 |
| Net Charge | 0 |
| Average Mass | 458.551 |
| Monoisotopic Mass | 458.23045 |
| SMILES | [H][C@@]12C[C@]3(C)C(=C)[C@@](C(=O)OC)(C(=O)[C@@](C)(O)C3=O)[C@@]1(C)CC=C1C(C)(C)C(=O)C[C@@H](O)[C@]12C |
| InChI | InChI=1S/C26H34O7/c1-13-22(4)12-15-23(5,26(13,20(31)33-8)19(30)25(7,32)18(22)29)10-9-14-21(2,3)16(27)11-17(28)24(14,15)6/h9,15,17,28,32H,1,10-12H2,2-8H3/t15-,17-,22-,23+,24-,25+,26+/m1/s1 |
| InChIKey | BNDPVNXDSQOTOY-OKCDOLPESA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Penicillium rubrum (ncbitaxon:1266769) | - | PubMed (21916432) | Chloroform extract |
| Roles Classification |
|---|
| Biological Roles: | cysteine protease inhibitor Any protease inhibitor that restricts the action of a cysteine protease. 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) |
| berkeleytrione (CHEBI:69022) has role Penicillium metabolite (CHEBI:76964) |
| berkeleytrione (CHEBI:69022) has role cysteine protease inhibitor (CHEBI:64152) |
| berkeleytrione (CHEBI:69022) is a carbopolycyclic compound (CHEBI:35294) |
| berkeleytrione (CHEBI:69022) is a cyclic terpene ketone (CHEBI:36130) |
| berkeleytrione (CHEBI:69022) is a meroterpenoid (CHEBI:64419) |
| berkeleytrione (CHEBI:69022) is a methyl ester (CHEBI:25248) |
| berkeleytrione (CHEBI:69022) is a tertiary alcohol (CHEBI:26878) |
| berkeleytrione (CHEBI:69022) is a tertiary α-hydroxy ketone (CHEBI:139592) |
| berkeleytrione (CHEBI:69022) is a β-diketone (CHEBI:67265) |
| IUPAC Name |
|---|
| methyl (1R,6aS,7R,9S,11R,12aR,12bS)-1,9-dihydroxy-4,4,6a,9,11,12b-hexamethyl-13-methylidene-3,8,10-trioxo-1,3,4,6,6a,8,9,10,11,12,12a,12b-dodecahydro-7,11-methanocycloocta[a]naphthalene-7(2H)-carboxylate |
| UniProt Name | Source |
|---|---|
| berkeleytrione | UniProt |
| Registry Numbers | Sources |
|---|---|
| Reaxys:9741890 | Reaxys |
| Citations |
|---|