EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
We are looking for a new Chemistry curator to join the ChEBI team. Find out more about it here.
CHEBI:177406 - Bardoxolone methyl
| Formula | C32H43NO4 |
| Net Charge | 0 |
| Average Mass | 505.699 |
| Monoisotopic Mass | 505.31921 |
| SMILES | [H][C@@]12CC(C)(C)CC[C@]1(C(=O)OC)CC[C@]1(C)[C@]2([H])C(=O)C=C2[C@@]3(C)C=C(C#N)C(=O)C(C)(C)[C@]3([H])CC[C@]21C |
| InChI | InChI=1S/C32H43NO4/c1-27(2)11-13-32(26(36)37-8)14-12-31(7)24(20(32)17-27)21(34)15-23-29(5)16-19(18-33)25(35)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3/t20-,22-,24-,29-,30+,31+,32-/m0/s1 |
| InChIKey | WPTTVJLTNAWYAO-KPOXMGGZSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Sus scrofa (ncbitaxon:9823) | sausage (ENVO:00002166) | MetaboLights (MTBLS2871) |
| Roles Classification |
|---|
| Biological Role: | antiviral agent A substance that destroys or inhibits replication of viruses. |
| Applications: | antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms. hypoglycemic agent A drug which lowers the blood glucose level. antihypertensive agent Any drug used in the treatment of acute or chronic vascular hypertension regardless of pharmacological mechanism. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Bardoxolone methyl (CHEBI:177406) has role antihypertensive agent (CHEBI:35674) |
| Bardoxolone methyl (CHEBI:177406) has role antineoplastic agent (CHEBI:35610) |
| Bardoxolone methyl (CHEBI:177406) has role antiviral agent (CHEBI:22587) |
| Bardoxolone methyl (CHEBI:177406) has role hypoglycemic agent (CHEBI:35526) |
| Bardoxolone methyl (CHEBI:177406) is a cyclohexenones (CHEBI:48953) |
| IUPAC Name |
|---|
| methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate |
| Synonyms | Source |
|---|---|
| Bardoxolone methyl | ChEMBL |
| Bardoxolone methyl ester | ChEMBL |
| CDDO-Me | ChEMBL |
| CDDO-METHYL ESTER | ChEMBL |
| NSC 713200 | ChEMBL |
| NSC-713200 | ChEMBL |
| Registry Numbers | Sources |
|---|---|
| CAS:218600-53-4 | ChemIDplus |
| Citations |
|---|