CHEBI:16363 - α-santonin

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ChEBI Name α-santonin
ChEBI ID CHEBI:16363
ChEBI ASCII Name alpha-santonin
Definition A santonin that is 3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione substituted by methyl groups at positions 3, 5a and 9.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:12342, CHEBI:22468, CHEBI:10331, CHEBI:26603
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Formula C15H18O3
Net Charge 0
Average Mass 246.30162
Monoisotopic Mass 246.12559
InChI InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1
InChIKey XJHDMGJURBVLLE-BOCCBSBMSA-N
SMILES [H][C@@]12CC[C@@]3(C)C=CC(=O)C(C)=C3[C@@]1([H])OC(=O)[C@H]2C
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.
(via botanical anti-fungal agent )
antifungal agent
An antimicrobial agent that destroys fungi by suppressing their ability to grow or reproduce.
(via botanical anti-fungal agent )
Application(s): anthelminthic drug
Substance intended to kill parasitic worms (helminths).
(via santonin )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing α-santonin (CHEBI:16363) has role plant metabolite (CHEBI:76924)
α-santonin (CHEBI:16363) is a botanical anti-fungal agent (CHEBI:86494)
α-santonin (CHEBI:16363) is a santonin (CHEBI:26604)
Incoming 1,2-dihydro-α-santonin (CHEBI:16850) has functional parent α-santonin (CHEBI:16363)
IUPAC Name
(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione
Synonyms Sources
(−)-α-Santonin NIST Chemistry WebBook
(−)-Santonin NIST Chemistry WebBook
(11S)-6α-hydroxy-3-oxoeudesma-1,4-dien-12-oic acid γ-lactone NIST Chemistry WebBook
6α-hydroxy-3-oxo-11-epiisoeusantona-1,4-dienic acid γ-lactone NIST Chemistry WebBook
alpha-Santonin KEGG COMPOUND
α-santonin UniProt
Santoninic anhydride NIST Chemistry WebBook
Manual Xrefs Databases
ALPHA-SANTONIN MetaCyc
C00003364 KNApSAcK
C02206 KEGG COMPOUND
D00154 KEGG DRUG
LMPR0103190001 LIPID MAPS
LSM-6627 LINCS
Santonin Wikipedia
View more database links
Registry Numbers Types Sources
481-06-1 CAS Registry Number KEGG COMPOUND
481-06-1 CAS Registry Number ChemIDplus
481-06-1 CAS Registry Number NIST Chemistry WebBook
89489 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
11098821 PubMed citation Europe PMC
15241928 PubMed citation Europe PMC
2185125 PubMed citation Europe PMC
Last Modified
19 October 2017