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CHEBI:67307 - 28-deoxonimbolide
| Formula | C27H32O6 |
| Net Charge | 0 |
| Average Mass | 452.547 |
| Monoisotopic Mass | 452.21989 |
| SMILES | [H][C@]12OC[C@]3(C)C=CC(=O)[C@](C)([C@@H](CC(=O)OC)[C@]4(C)C5=C(C)[C@H](c6ccoc6)C[C@@]5([H])O[C@]14[H])[C@@]23[H] |
| InChI | InChI=1S/C27H32O6/c1-14-16(15-7-9-31-12-15)10-17-21(14)27(4)18(11-20(29)30-5)26(3)19(28)6-8-25(2)13-32-22(23(25)26)24(27)33-17/h6-9,12,16-18,22-24H,10-11,13H2,1-5H3/t16-,17-,18-,22-,23+,24-,25+,26+,27-/m1/s1 |
| InChIKey | CWGBIWRWBCYASK-LMHNVORZSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Azadirachta indica (ncbitaxon:124943) | seed (BTO:0001226) | PubMed (21381696) | n-Hexane extract of seeds |
| Roles Classification |
|---|
| Biological Role: | plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms. |
| Application: | antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 28-deoxonimbolide (CHEBI:67307) has role antineoplastic agent (CHEBI:35610) |
| 28-deoxonimbolide (CHEBI:67307) has role plant metabolite (CHEBI:76924) |
| 28-deoxonimbolide (CHEBI:67307) is a cyclic terpene ketone (CHEBI:36130) |
| 28-deoxonimbolide (CHEBI:67307) is a enone (CHEBI:51689) |
| 28-deoxonimbolide (CHEBI:67307) is a furans (CHEBI:24129) |
| 28-deoxonimbolide (CHEBI:67307) is a limonoid (CHEBI:39434) |
| 28-deoxonimbolide (CHEBI:67307) is a methyl ester (CHEBI:25248) |
| 28-deoxonimbolide (CHEBI:67307) is a organic heteropentacyclic compound (CHEBI:38164) |
| IUPAC Name |
|---|
| methyl [(2aR,5aR,6S,6aR,8R,9aR,10aS,10bR,10cS)-8-(furan-3-yl)-2a,5a,6a,7-tetramethyl-5-oxo-2a,5a,6,6a,8,9,9a,10a,10b,10c-decahydro-2H,5H-cyclopenta[d]naphtho[2,3-b:1,8-b'c']difuran-6-yl]acetate |
| Registry Numbers | Sources |
|---|---|
| Reaxys:21448575 | Reaxys |
| CAS:126005-94-5 | ChemIDplus |
| Citations |
|---|