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ChEBI
> Main
CHEBI:2439 - acroptilin
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ChEBI Ontology
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ChEBI Name
acroptilin
ChEBI ID
CHEBI:2439
Definition
A sesquiterpene lactone that is isolated from
Acroptilon repens
and displays anti-allergic properties.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C19H23ClO7
Net Charge
0
Average Mass
398.83442
Monoisotopic Mass
398.11323
InChI
InChI=1S/C19H23ClO7/c1-
8-
4-
11(26-
17(23)
18(3,24)
6-
20)
13-
9(2)
16(22)
27-
15(13)
14-
10(8)
5-
12(21)
19(14)
7-
25-
19/h10-
15,21,24H,1-
2,4-
7H2,3H3/t10-
,11-
,12-
,13+,14-
,15-
,18+,19-
/m0/s1
InChIKey
RFRUYYQMUJRBAN-LKUPFZQBSA-N
SMILES
[H]
[C@@]
12C[C@H]
(O)
[C@@]
3(CO3)
[C@]
1([H]
)
[C@@]
1([H]
)
OC(=O)
C(=C)
[C@]
1([H]
)
[C@H]
(CC2=C)
OC(=O)
[C@]
(C)
(O)
CCl
Metabolite of Species
Details
Acroptilon
(NCBI:txid41465)
Found in leaf
(BTO:0000713)
. See: Chemistry of Natural Compounds, 1973, Volume 9, pp 156-161
Centaurea
(NCBI:txid41503)
See: Chemistry of Natural Compounds, 1973, Volume 9, pp 156-161
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):
anti-allergic agent
A drug used to treat allergic reactions.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
acroptilin (
CHEBI:2439
)
has role
anti-allergic agent (
CHEBI:50857
)
acroptilin (
CHEBI:2439
)
has role
plant metabolite (
CHEBI:76924
)
acroptilin (
CHEBI:2439
)
is a
azulenofuran (
CHEBI:39433
)
acroptilin (
CHEBI:2439
)
is a
epoxide (
CHEBI:32955
)
acroptilin (
CHEBI:2439
)
is a
olefinic compound (
CHEBI:78840
)
acroptilin (
CHEBI:2439
)
is a
organic heterotetracyclic compound (
CHEBI:38163
)
acroptilin (
CHEBI:2439
)
is a
organochlorine compound (
CHEBI:36683
)
acroptilin (
CHEBI:2439
)
is a
secondary alcohol (
CHEBI:35681
)
acroptilin (
CHEBI:2439
)
is a
sesquiterpene lactone (
CHEBI:37667
)
acroptilin (
CHEBI:2439
)
is a
tertiary alcohol (
CHEBI:26878
)
IUPAC Name
(3a
R
,4
S
,6a
R
,8
S
,9
S
,9a
S
,9b
S
)-
8-
hydroxy-
3,6-
bis(methylidene)-
2-
oxodecahydro-
2
H
-
spiro[azuleno[4,5-
b
]furan-
9,2'-
oxiran]-
4-
yl (2
S
)-
3-
chloro-
2-
hydroxy-
2-
methylpropanoate
Synonyms
Sources
Acroptilin
KEGG COMPOUND
Chlorohyssopifolin C
KEGG COMPOUND
Manual Xrefs
Databases
C00003206
KNApSAcK
C09288
KEGG COMPOUND
View more database links
Registry Numbers
Types
Sources
41787-75-1
CAS Registry Number
KEGG COMPOUND
41787-75-1
CAS Registry Number
ChemIDplus
Last Modified
30 January 2015