CHEBI:67460 - ajubractin D

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name ajubractin D
ChEBI ID CHEBI:67460
Definition A diterpenoid isolated from the aerial parts of Ajuga bracteosa.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C28H42O10
Net Charge 0
Average Mass 538.62710
Monoisotopic Mass 538.27780
InChI InChI=1S/C28H42O10/c1-14(2)24(32)38-23-19(31)11-20-26(6,21-10-18-7-8-33-25(18)37-21)15(3)9-22(36-17(5)30)27(20,12-34-16(4)29)28(23)13-35-28/h14-15,18-23,25,31H,7-13H2,1-6H3/t15-,18-,19-,20-,21+,22+,23+,25+,26+,27+,28-/m1/s1
InChIKey GDRNWAABIDILBN-QOAKXUCVSA-N
SMILES CC(C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4CCO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1
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.
Application(s): antifeedant
A substance that prevents pests from feeding.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing ajubractin D (CHEBI:67460) has role antifeedant (CHEBI:22583)
ajubractin D (CHEBI:67460) has role plant metabolite (CHEBI:76924)
ajubractin D (CHEBI:67460) is a acetate ester (CHEBI:47622)
ajubractin D (CHEBI:67460) is a cyclic acetal (CHEBI:59770)
ajubractin D (CHEBI:67460) is a diterpenoid (CHEBI:23849)
ajubractin D (CHEBI:67460) is a furofuran (CHEBI:47790)
ajubractin D (CHEBI:67460) is a spiro-epoxide (CHEBI:133131)
IUPAC Name
(1R,2S,3R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5-[(2S,3aR,6aS)-hexahydrofuro[2,3-b]furan-2-yl]-3-hydroxy-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl 2-methylpropanoate
Synonyms Sources
14,15-dihydroajugachin A ChEBI
3β-isobutyryloxy-2α-hydroxy-14,15-dihydroclerodin ChEBI
Registry Number Type Source
8094627 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
21539300 PubMed citation Europe PMC
Last Modified
24 August 2016