CHEBI:69871 - ajugaciliatin J

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ChEBI Name ajugaciliatin J
ChEBI ID CHEBI:69871
Definition A diterpene lactone isolated from the whole plant Ajuga ciliata.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C25H38O7
Net Charge 0
Average Mass 450.56500
Monoisotopic Mass 450.26175
InChI InChI=1S/C25H38O7/c1-5-16(2)22(29)32-15-24(30)9-6-7-19-23(4,10-8-18-12-21(28)31-13-18)17(3)11-20(27)25(19,24)14-26/h5,12,17,19-20,26-27,30H,6-11,13-15H2,1-4H3/b16-5+/t17-,19-,20+,23+,24+,25+/m1/s1
InChIKey MKJOVGRMTQOYAQ-DONKYKGPSA-N
SMILES C\C=C(/C)C(=O)OC[C@@]1(O)CCC[C@@H]2[C@@](C)(CCC3=CC(=O)OC3)[C@H](C)C[C@H](O)[C@@]12CO
Metabolite of Species Details
Ajuga ciliata (NCBI:txid199542) Found in whole plant (BTO:0001461). Methanol extract of air-dried whole plant 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 ajugaciliatin J (CHEBI:69871) has functional parent tiglic acid (CHEBI:9592)
ajugaciliatin J (CHEBI:69871) has role plant metabolite (CHEBI:76924)
ajugaciliatin J (CHEBI:69871) is a butenolide (CHEBI:50523)
ajugaciliatin J (CHEBI:69871) is a carbobicyclic compound (CHEBI:36785)
ajugaciliatin J (CHEBI:69871) is a diterpene lactone (CHEBI:49193)
ajugaciliatin J (CHEBI:69871) is a enoate ester (CHEBI:51702)
ajugaciliatin J (CHEBI:69871) is a triol (CHEBI:27136)
IUPAC Name
{(1R,4aR,5S,6R,8S,8aR)-1,8-dihydroxy-8a-(hydroxymethyl)-5,6-dimethyl-5-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]decahydronaphthalen-1-yl}methyl (2E)-2-methylbut-2-enoate
Synonym Source
4α,6α,19-trihydroxy-18-tigloyloxyneo-clerod-13-en-15,16-olide ChEBI
Registry Number Type Source
21728539 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
21682262 PubMed citation Europe PMC
Last Modified
12 March 2015