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ChEBI
> Main
CHEBI:69865 - ajugamarin A2 chlorohydrin
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ChEBI Name
ajugamarin A2 chlorohydrin
ChEBI ID
CHEBI:69865
Definition
A diterpene lactone isolated from the whole plants of
Ajuga ciliata
.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C31H43ClO11
Net Charge
0
Average Mass
627.12000
Monoisotopic Mass
626.24939
InChI
InChI=1S/C31H43ClO11/c1-
8-
17(2)
28(37)
43-
23-
9-
10-
30(38,15-
32)
31(16-
40-
19(4)
33)
25(42-
21(6)
35)
11-
18(3)
29(7,27(23)
31)
13-
24(41-
20(5)
34)
22-
12-
26(36)
39-
14-
22/h8,12,18,23-
25,27,38H,9-
11,13-
16H2,1-
7H3/b17-
8+/t18-
,23-
,24+,25+,27-
,29+,30+,31-
/m1/s1
InChIKey
MQMQEPSKXRDQHX-BEEMTZEWSA-N
SMILES
C\C=C(/C)
C(=O)
O[C@@H]
1CC[C@]
(O)
(CCl)
[C@]
2(COC(C)
=O)
[C@H]
(C[C@@H]
(C)
[C@]
(C)
(C[C@H]
(OC(C)
=O)
C3=CC(=O)
OC3)
[C@@H]
12)
OC(C)
=O
Metabolite of Species
Details
Ajuga ciliata
(NCBI:txid199542)
Found in whole plant
(BTO:0001461)
. Methanol extract of air-dried whole plant 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):
neuroprotective agent
Any compound that can be used for the treatment of neurodegenerative disorders.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
ajugamarin A2 chlorohydrin (
CHEBI:69865
)
has functional parent
tiglic acid (
CHEBI:9592
)
ajugamarin A2 chlorohydrin (
CHEBI:69865
)
has role
neuroprotective agent (
CHEBI:63726
)
ajugamarin A2 chlorohydrin (
CHEBI:69865
)
has role
plant metabolite (
CHEBI:76924
)
ajugamarin A2 chlorohydrin (
CHEBI:69865
)
is a
acetate ester (
CHEBI:47622
)
ajugamarin A2 chlorohydrin (
CHEBI:69865
)
is a
butenolide (
CHEBI:50523
)
ajugamarin A2 chlorohydrin (
CHEBI:69865
)
is a
carbobicyclic compound (
CHEBI:36785
)
ajugamarin A2 chlorohydrin (
CHEBI:69865
)
is a
diterpene lactone (
CHEBI:49193
)
ajugamarin A2 chlorohydrin (
CHEBI:69865
)
is a
organochlorine compound (
CHEBI:36683
)
ajugamarin A2 chlorohydrin (
CHEBI:69865
)
is a
tertiary alcohol (
CHEBI:26878
)
IUPAC Name
(1
R
,4
R
,4a
R
,5
S
,7
R
,8
S
,8a
R
)-
5-
(acetyloxy)-
4a-
[(acetyloxy)methyl]-
8-
[(2
S
)-
2-
(acetyloxy)-
2-
(5-
oxo-
2,5-
dihydrofuran-
3-
yl)ethyl]-
4-
(chloromethyl)-
4-
hydroxy-
7,8-
dimethyldecahydronaphthalen-
1-
yl (2
E
)-
2-
methylbut-
2-
enoate
Registry Number
Type
Source
26277984
Reaxys Registry Number
Reaxys
Citation
Type
Source
21682262
PubMed citation
Europe PMC
Last Modified
02 December 2014