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CHEBI:16363 - α-santonin

Default Structure
ChEBI IDCHEBI:16363
ChEBI Nameα-santonin
Stars
ASCII Namealpha-santonin
DefinitionA 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.
Secondary ChEBI IDsCHEBI:10331, CHEBI:12342, CHEBI:22468, CHEBI:26603
Last Modified19 October 2017
DownloadsMolfile
FormulaC15H18O3
Net Charge0
Average Mass246.306
Monoisotopic Mass246.12559
SMILES[H][C@@]12CC[C@@]3(C)C=CC(=O)C(C)=C3[C@@]1([H])OC(=O)[C@H]2C
InChIInChI=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
InChIKeyXJHDMGJURBVLLE-BOCCBSBMSA-N
Wikipedia
Roles Classification
Biological Roles:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
antifungal agent  An antimicrobial agent that destroys fungi by suppressing their ability to grow or reproduce.
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
Application:
anthelminthic drug  Substance intended to kill parasitic worms (helminths).
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
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  Source
(11S)-6α-hydroxy-3-oxoeudesma-1,4-dien-12-oic acid γ-lactoneNIST Chemistry WebBook
6α-hydroxy-3-oxo-11-epiisoeusantona-1,4-dienic acid γ-lactoneNIST Chemistry WebBook
alpha-SantoninKEGG COMPOUND
(−)-SantoninNIST Chemistry WebBook
Santoninic anhydrideNIST Chemistry WebBook
(−)-α-SantoninNIST Chemistry WebBook
UniProt Name  Source
α-santoninUniProt
Manual XrefsDatabases
ALPHA-SANTONINMetaCyc
C00003364KNApSAcK
C02206KEGG COMPOUND
D00154KEGG DRUG
LMPR0103190001LIPID MAPS
LSM-6627LINCS
SantoninWikipedia
Registry NumbersSources
Reaxys:89489Reaxys
CAS:481-06-1KEGG COMPOUND
CAS:481-06-1ChemIDplus
CAS:481-06-1NIST Chemistry WebBook
Citations