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ChEBI
> Main
CHEBI:69866 - ajugamarin A1 chlorohydrin
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ChEBI Name
ajugamarin A1 chlorohydrin
ChEBI ID
CHEBI:69866
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
C29H41ClO10
Net Charge
0
Average Mass
585.08300
Monoisotopic Mass
584.23883
InChI
InChI=1S/C29H41ClO10/c1-
7-
16(2)
26(35)
40-
22-
8-
9-
28(36,14-
30)
29(15-
38-
18(4)
31)
23(39-
19(5)
32)
10-
17(3)
27(6,25(22)
29)
12-
21(33)
20-
11-
24(34)
37-
13-
20/h7,11,17,21-
23,25,33,36H,8-
10,12-
15H2,1-
6H3/b16-
7+/t17-
,21+,22-
,23+,25-
,27+,28+,29-
/m1/s1
InChIKey
CWWDVANTGWQWKM-CJARLIFWSA-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]
(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 A1 chlorohydrin (
CHEBI:69866
)
has role
neuroprotective agent (
CHEBI:63726
)
ajugamarin A1 chlorohydrin (
CHEBI:69866
)
has role
plant metabolite (
CHEBI:76924
)
ajugamarin A1 chlorohydrin (
CHEBI:69866
)
is a
acetate ester (
CHEBI:47622
)
ajugamarin A1 chlorohydrin (
CHEBI:69866
)
is a
butenolide (
CHEBI:50523
)
ajugamarin A1 chlorohydrin (
CHEBI:69866
)
is a
carbobicyclic compound (
CHEBI:36785
)
ajugamarin A1 chlorohydrin (
CHEBI:69866
)
is a
diol (
CHEBI:23824
)
ajugamarin A1 chlorohydrin (
CHEBI:69866
)
is a
diterpene lactone (
CHEBI:49193
)
ajugamarin A1 chlorohydrin (
CHEBI:69866
)
is a
organochlorine compound (
CHEBI:36683
)
IUPAC Name
(1
R
,4
R
,4a
R
,5
S
,7
R
,8
S
,8a
R
)-
5-
(acetyloxy)-
4a-
[(acetyloxy)methyl]-
4-
(chloromethyl)-
4-
hydroxy-
8-
[(2
S
)-
2-
hydroxy-
2-
(5-
oxo-
2,5-
dihydrofuran-
3-
yl)ethyl]-
7,8-
dimethyldecahydronaphthalen-
1-
yl (2
E
)-
2-
methylbut-
2-
enoate
Registry Number
Type
Source
5786836
Reaxys Registry Number
Reaxys
Citation
Type
Source
21682262
PubMed citation
Europe PMC
Last Modified
02 December 2014