EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:67461 - clerodin
| Formula | C24H34O7 |
| Net Charge | 0 |
| Average Mass | 434.529 |
| Monoisotopic Mass | 434.23045 |
| SMILES | [H][C@@]12OC=C[C@]1([H])C[C@@]([H])([C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@@]3(COC(C)=O)[C@]4(CCC[C@]13[H])CO4)O2 |
| InChI | InChI=1S/C24H34O7/c1-14-10-20(30-16(3)26)24(13-28-15(2)25)18(6-5-8-23(24)12-29-23)22(14,4)19-11-17-7-9-27-21(17)31-19/h7,9,14,17-21H,5-6,8,10-13H2,1-4H3/t14-,17-,18-,19+,20+,21+,22+,23+,24+/m1/s1 |
| InChIKey | CNIWQELMLPUFOS-NVSXQWMQSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Ajuga bracteosa (IPNI:444535-1) | aerial part (BTO:0001658) | PubMed (21539300) | Crude dichloromethane extract of dried and powdered aerial parts |
| 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. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| clerodin (CHEBI:67461) has role plant metabolite (CHEBI:76924) |
| clerodin (CHEBI:67461) is a acetate ester (CHEBI:47622) |
| clerodin (CHEBI:67461) is a cyclic acetal (CHEBI:59770) |
| clerodin (CHEBI:67461) is a diterpenoid (CHEBI:23849) |
| clerodin (CHEBI:67461) is a furofuran (CHEBI:47790) |
| clerodin (CHEBI:67461) is a spiro-epoxide (CHEBI:133131) |
| IUPAC Name |
|---|
| {(1R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-5,6-dimethyl-5-[(2S,3aS,6aS)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]octahydro-8aH-spiro[naphthalene-1,2'-oxiran]-8a-yl}methyl acetate |
| Synonym | Source |
|---|---|
| 3-Deoxycaryoptinol | ChEBI |
| Citations |
|---|