CHEBI:67461 - clerodin

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name clerodin
ChEBI ID CHEBI:67461
Definition A diterpenoid isolated from Ajuga bracteosa.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:3742
Supplier Information
Download Molfile XML SDF
Formula C24H34O7
Net Charge 0
Average Mass 434.52260
Monoisotopic Mass 434.23045
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
SMILES C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@H](CCC[C@]22CO2)[C@@]1(C)[C@@H]1C[C@H]2C=CO[C@H]2O1
Metabolite of Species Details
Ajuga bracteosa (IPNI:444535-1) Found in aerial part (BTO:0001658). Crude dichloromethane extract of dried and powdered aerial parts See: PubMed
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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
Manual Xrefs Databases
C00003415 KNApSAcK
C09075 KEGG COMPOUND
View more database links
Registry Numbers Types Sources
1442951 Reaxys Registry Number Reaxys
464-71-1 CAS Registry Number KEGG COMPOUND
464-71-1 CAS Registry Number ChemIDplus
Citation Waiting for Citations Type Source
21539300 PubMed citation Europe PMC
Last Modified
24 August 2016