CHEBI:132639 - aconine

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name aconine
ChEBI ID CHEBI:132639
Definition A diterpene alkaloid with formula C25H41NO9 that is isolated from several Aconitum species.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter qingping liu
Supplier Information
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Formula C25H41NO9
Net Charge 0
Average Mass 499.595
Monoisotopic Mass 499.27813
InChI InChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11-,12-,13+,14-,15+,16+,17-,18?,19-,20+,21+,22+,23-,24+,25-/m1/s1
InChIKey SQMGCPHFHQGPIF-JIOYIOPFSA-N
SMILES [C@@]123[C@]4([C@@](CN(C1[C@]([C@@H]4OC)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)[C@@H]5O)(O)[C@@H]6O)[H])[H])O)[H])CC)(COC)[C@H](O)C[C@@H]3OC)[H]
Metabolite of Species Details
Aconitum brachypodum (NCBI:txid226103) See: PubMed
Aconitum pendulum (NCBI:txid50878) See: PubMed
Aconitum carmichaelii (NCBI:txid85363) Found in root (BTO:0001188). See: PubMed
Homo sapiens (NCBI:txid9606) Found in blood serum (BTO:0000133). See: PubMed
Homo sapiens (NCBI:txid9606) Found in urine (BTO:0001419). See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
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.
human urinary metabolite
Any metabolite (endogenous or exogenous) found in human urine samples.
NF-kappaB inhibitor
An inhibitor of NF-kappaB (nuclear factor kappa-light-chain-enhancer of activated B cells), a protein complex involved in the transcription of DNA.
xenobiotic
A xenobiotic (Greek, xenos "foreign"; bios "life") is a compound that is foreign to a living organism. Principal xenobiotics include: drugs, carcinogens and various compounds that have been introduced into the environment by artificial means.
metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via alkaloid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing aconine (CHEBI:132639) has parent hydride aconitane (CHEBI:35911)
aconine (CHEBI:132639) has role human urinary metabolite (CHEBI:84087)
aconine (CHEBI:132639) has role NF-κB inhibitor (CHEBI:73240)
aconine (CHEBI:132639) has role plant metabolite (CHEBI:76924)
aconine (CHEBI:132639) has role xenobiotic (CHEBI:35703)
aconine (CHEBI:132639) is a bridged compound (CHEBI:35990)
aconine (CHEBI:132639) is a diterpene alkaloid (CHEBI:23847)
aconine (CHEBI:132639) is a organic heteropolycyclic compound (CHEBI:38166)
aconine (CHEBI:132639) is a pentol (CHEBI:37205)
aconine (CHEBI:132639) is a polyether (CHEBI:46774)
aconine (CHEBI:132639) is a secondary alcohol (CHEBI:35681)
aconine (CHEBI:132639) is a tertiary alcohol (CHEBI:26878)
aconine (CHEBI:132639) is a tertiary amino compound (CHEBI:50996)
IUPAC Name
20-ethyl-1α,6,16β-trimethoxy-4-(methoxymethyl)aconitane-3α,8,13,14α,15α-pentol
Synonyms Sources
(1α,3α,6α,14α,15α,16β)-20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-3,8,13,14,15-pentol IUPAC
Jesaconine KEGG COMPOUND
Manual Xref Database
C19990 KEGG COMPOUND
View more database links
Registry Numbers Types Sources
15746808 Reaxys Registry Number Reaxys
27168934 Reaxys Registry Number Reaxys
509-20-6 CAS Registry Number KEGG COMPOUND
509-20-6 CAS Registry Number ChemIDplus
60864 Beilstein Registry Number ChemIDplus
60864 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
18306748 PubMed citation Europe PMC
22188409 PubMed citation Europe PMC
22342149 PubMed citation Europe PMC
22570930 PubMed citation Europe PMC
23200901 PubMed citation Europe PMC
24791539 PubMed citation Europe PMC
25115078 PubMed citation Europe PMC
25744397 PubMed citation Europe PMC
25898581 PubMed citation Europe PMC
26360128 PubMed citation Europe PMC
26592521 PubMed citation Europe PMC
26896350 PubMed citation Europe PMC
27183898 PubMed citation Europe PMC
27357588 PubMed citation Europe PMC
27610167 PubMed citation Europe PMC
27761113 PubMed citation Europe PMC
Last Modified
13 December 2016