EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:5987 - isobrucein A
| Formula | C26H34O11 |
| Net Charge | 0 |
| Average Mass | 522.547 |
| Monoisotopic Mass | 522.21011 |
| SMILES | [H][C@]12[C@@H](O)[C@H](O)[C@@]3(C(=O)OC)OC[C@]14[C@@]3([H])[C@@H](OC(=O)CC(C)C)C(=O)O[C@]4([H])C[C@@]1([H])C(C)=CC(=O)[C@@H](O)[C@]21C |
| InChI | InChI=1S/C26H34O11/c1-10(2)6-15(28)37-17-19-25-9-35-26(19,23(33)34-5)21(31)16(29)18(25)24(4)12(8-14(25)36-22(17)32)11(3)7-13(27)20(24)30/h7,10,12,14,16-21,29-31H,6,8-9H2,1-5H3/t12-,14+,16+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1 |
| InChIKey | NTBOLWMPXFGUHO-FTSLJJEMSA-N |
| Roles Classification |
|---|
| Biological Role: | metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites. |
| Application: | antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| isobrucein A (CHEBI:5987) has role antineoplastic agent (CHEBI:35610) |
| isobrucein A (CHEBI:5987) has role metabolite (CHEBI:25212) |
| isobrucein A (CHEBI:5987) is a cyclic ether (CHEBI:37407) |
| isobrucein A (CHEBI:5987) is a enoate ester (CHEBI:51702) |
| isobrucein A (CHEBI:5987) is a enone (CHEBI:51689) |
| isobrucein A (CHEBI:5987) is a methyl ester (CHEBI:25248) |
| isobrucein A (CHEBI:5987) is a organic heteropentacyclic compound (CHEBI:38164) |
| isobrucein A (CHEBI:5987) is a quassinoid (CHEBI:72485) |
| isobrucein A (CHEBI:5987) is a secondary α-hydroxy ketone (CHEBI:2468) |
| isobrucein A (CHEBI:5987) is a triol (CHEBI:27136) |
| isobrucein A (CHEBI:5987) is a δ-lactone (CHEBI:18946) |
| IUPAC Name |
|---|
| methyl (1β,11β,12α,15β)-1,11,12-trihydroxy-15-[(3-methylbutanoyl)oxy]-2,16-dioxo-13,20-epoxypicras-3-en-21-oate |
| Citations |
|---|