CHEBI:69873 - ajugacumbin F

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ChEBI Name ajugacumbin F
ChEBI ID CHEBI:69873
Definition A diterpene lactone isolated from the whole plants of 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)32-15-25-19(7-6-9-24(25,30)14-26)23(4,17(3)11-20(25)27)10-8-18-12-21(28)31-13-18/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 MIOANCGOVTTWSH-DONKYKGPSA-N
SMILES C\C=C(/C)C(=O)OC[C@@]12[C@@H](O)C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@]2(O)CO
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 ajugacumbin F (CHEBI:69873) has role plant metabolite (CHEBI:76924)
ajugacumbin F (CHEBI:69873) is a butenolide (CHEBI:50523)
ajugacumbin F (CHEBI:69873) is a carbobicyclic compound (CHEBI:36785)
ajugacumbin F (CHEBI:69873) is a diterpene lactone (CHEBI:49193)
ajugacumbin F (CHEBI:69873) is a enoate ester (CHEBI:51702)
ajugacumbin F (CHEBI:69873) is a triol (CHEBI:27136)
IUPAC Name
[(1S,2R,4S,4aR,5R,8aR)-4,5-dihydroxy-5-(hydroxymethyl)-1,2-dimethyl-1-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]octahydronaphthalen-4a(2H)-yl]methyl (2E)-2-methylbut-2-enoate
Registry Number Type Source
4336646 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
21682262 PubMed citation Europe PMC
Last Modified
12 March 2015