CHEBI:132788 - paeoniflorigenone

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ChEBI Name paeoniflorigenone
ChEBI ID CHEBI:132788
Definition A terpenoid with formula C17H18O6, isolated from several species of Paeoniae.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter qingping liu
Secondary ChEBI IDs CHEBI:69582
Supplier Information
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Formula C17H18O6
Net Charge 0
Average Mass 318.322
Monoisotopic Mass 318.11034
InChI InChI=1S/C17H18O6/c1-16-8-13(18)11-7-17(16,20)23-15(22-16)12(11)9-21-14(19)10-5-3-2-4-6-10/h2-6,11-12,15,20H,7-9H2,1H3/t11-,12-,15+,16+,17-/m1/s1
InChIKey BANPEMKDTXIFRE-LQPBRMSDSA-N
SMILES C1([C@@]2(C[C@@]3([C@](C1)(O[C@@](O3)([C@@H]2COC(C=4C=CC=CC4)=O)[H])C)O)[H])=O
Metabolite of Species Details
Paeonia lactiflora (NCBI:txid35924) Found in root (BTO:0001188). See: PubMed
Paeonia clusii (NCBI:txid40705) Found in root (BTO:0001188). See: PubMed
Paeonia suffruticosa (NCBI:txid45171) Found in bark (BTO:0001301). See: PubMed
Paeonia rockii subsp. rockii (NCBI:txid459179) Found in root (BTO:0001188). Isolated from chloroform soluble extract of air-dried and powdered roots 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): neuromuscular agent
A drug used for its actions on skeletal muscle.
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ChEBI Ontology
Outgoing paeoniflorigenone (CHEBI:132788) has role neuromuscular agent (CHEBI:51372)
paeoniflorigenone (CHEBI:132788) has role plant metabolite (CHEBI:76924)
paeoniflorigenone (CHEBI:132788) is a alicyclic ketone (CHEBI:36132)
paeoniflorigenone (CHEBI:132788) is a benzoate ester (CHEBI:36054)
paeoniflorigenone (CHEBI:132788) is a bridged compound (CHEBI:35990)
paeoniflorigenone (CHEBI:132788) is a cyclic acetal (CHEBI:59770)
paeoniflorigenone (CHEBI:132788) is a lactol (CHEBI:38131)
paeoniflorigenone (CHEBI:132788) is a monoterpenoid (CHEBI:25409)
IUPAC Name
[(2S,3aR,5R,7aS,8S)-3a-hydroxy-7a-methyl-6-oxohexahydro-2H-2,5-methano-1,3-benzodioxol-8-yl]methyl benzoate
Synonym Source
(+)-Paeoniflorigenone KNApSAcK
Manual Xrefs Databases
C00010954 KNApSAcK
C17453 KEGG COMPOUND
View more database links
Registry Numbers Types Sources
7042298 Reaxys Registry Number Reaxys
80454-42-8 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
12064719 PubMed citation Europe PMC
17260795 PubMed citation Europe PMC
19772486 PubMed citation Europe PMC
20824965 PubMed citation Europe PMC
21954959 PubMed citation Europe PMC
23738461 PubMed citation Europe PMC
24956818 PubMed citation Europe PMC
6471620 PubMed citation Europe PMC
6521072 PubMed citation Europe PMC
8717280 PubMed citation Europe PMC
9548873 PubMed citation Europe PMC
Last Modified
17 January 2017