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> Main
CHEBI:65417 - (+)-aplysinillin
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ChEBI Ontology
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ChEBI Name
(+)-aplysinillin
ChEBI ID
CHEBI:65417
Definition
An alklaoid obtained from the marine sponge
Aplysinella
.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C23H24Br4N4O8
Net Charge
0
Average Mass
804.07500
Monoisotopic Mass
799.83277
InChI
InChI=1S/C23H24Br4N4O8/c1-
37-
17-
11(25)
7-
23(19(34)
15(17)
27)
9-
13(31-
39-
23)
21(36)
29-
5-
3-
2-
4-
28-
20(35)
12-
8-
22(38-
30-
12)
6-
10(24)
16(32)
14(26)
18(22)
33/h6-
7,14,18-
19,33-
34H,2-
5,8-
9H2,1H3,(H,28,35)
(H,29,36)
/t14-
,18+,19-
,22-
,23+/m0/s1
InChIKey
ONDRQQMSEBCZNC-XXYODPDXSA-N
SMILES
COC1=C(Br)[C@H](O)[C@]2(CC(=NO2)C(=O)NCCCCNC(=O)C2=NO[C@]3(C2)C=C(Br)C(=O)[C@H](Br)[C@H]3O)C=C1Br
Metabolite of Species
Details
Aplysinella
(NCBI:txid283412)
See:
PubMed
Roles Classification
Biological Role
(s):
marine metabolite
Any metabolite produced during a metabolic reaction in marine macro- and microorganisms.
metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via
alkaloid
)
Application
(s):
antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
(+)-aplysinillin (
CHEBI:65417
)
has functional parent
N
-substituted putrescine (
CHEBI:26406
)
(+)-aplysinillin (
CHEBI:65417
)
has role
antineoplastic agent (
CHEBI:35610
)
(+)-aplysinillin (
CHEBI:65417
)
has role
marine metabolite (
CHEBI:76507
)
(+)-aplysinillin (
CHEBI:65417
)
is a
α-bromoketone (
CHEBI:51843
)
(+)-aplysinillin (
CHEBI:65417
)
is a
alkaloid (
CHEBI:22315
)
(+)-aplysinillin (
CHEBI:65417
)
is a
ether (
CHEBI:25698
)
(+)-aplysinillin (
CHEBI:65417
)
is a
methylium (
CHEBI:29437
)
(+)-aplysinillin (
CHEBI:65417
)
is a
monocarboxylic acid amide (
CHEBI:29347
)
(+)-aplysinillin (
CHEBI:65417
)
is a
secondary alcohol (
CHEBI:35681
)
(+)-aplysinillin (
CHEBI:65417
)
is a
spiro compound (
CHEBI:33599
)
IUPAC Name
(5
S
,10
R
)-
7,9-
dibromo-
N
-
[4-
({[(5
R
,9
R
,10
S
)-
7,9-
dibromo-
10-
hydroxy-
8-
oxo-
1-
oxa-
2-
azaspiro[4.5]deca-
2,6-
dien-
3-
yl]carbonyl}amino)butyl]-
10-
hydroxy-
8-
methoxy-
1-
oxa-
2-
azaspiro[4.5]deca-
2,6,8-
triene-
3-
carboxamide
Citation
Type
Source
18401846
PubMed citation
Europe PMC
Last Modified
05 March 2014