CHEBI:69869 - ajugaciliatin H

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name ajugaciliatin H
ChEBI ID CHEBI:69869
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
Download Molfile XML SDF
Formula C24H32O8
Net Charge 0
Average Mass 448.50610
Monoisotopic Mass 448.20972
InChI InChI=1S/C24H32O8/c1-13-7-19(31-15(3)26)24(12-29-14(2)25)21-17(5-6-23(24)11-30-23)32-18(9-22(13,21)4)16-8-20(27)28-10-16/h8,13,17-19,21H,5-7,9-12H2,1-4H3/t13-,17-,18-,19+,21-,22+,23+,24-/m1/s1
InChIKey XWFHCQHFLICJMD-ILXDFJSXSA-N
SMILES C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]3[C@@H](CC[C@]22CO2)O[C@H](C[C@@]13C)C1=CC(=O)OC1
Metabolite of Species Details
Ajuga ciliata (NCBI:txidtxid199542) 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 H (CHEBI:69869) has role plant metabolite (CHEBI:76924)
ajugaciliatin H (CHEBI:69869) is a acetate ester (CHEBI:47622)
ajugaciliatin H (CHEBI:69869) is a butenolide (CHEBI:50523)
ajugaciliatin H (CHEBI:69869) is a diterpene lactone (CHEBI:49193)
ajugaciliatin H (CHEBI:69869) is a organic heterotricyclic compound (CHEBI:26979)
ajugaciliatin H (CHEBI:69869) is a spiro-epoxide (CHEBI:133131)
IUPAC Name
[(2R,3aS,4R,6S,6aR,7R,9aR,9bR)-6-(acetyloxy)-3a,4-dimethyl-2-(5-oxo-2,5-dihydrofuran-3-yl)decahydro-6aH-spiro[naphtho[1,8-bc]pyran-7,2'-oxiran]-6a-yl]methyl acetate
Synonym Source
(12R)-6α,19-diacetoxy-1β,12:4α,18-diepoxy-neo-clerod-13-en-15,16-olide ChEBI
Registry Number Type Source
21728537 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
21682262 PubMed citation Europe PMC
Last Modified
24 August 2016