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ChEBI
> Main
CHEBI:66337 - xylocarpin J
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ChEBI Name
xylocarpin J
ChEBI ID
CHEBI:66337
Definition
A limonoid isolated from
Xylocarpus granatum
and has been shown to exhibit antineoplastic activity.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C32H42O9
Net Charge
0
Average Mass
570.67050
Monoisotopic Mass
570.28288
InChI
InChI=1S/C32H42O9/c1-
8-
17(2)
27(35)
40-
26-
19-
15-
31-
20(30(6,32(19,36)
41-
31)
21(28(26,3)
4)
13-
23(33)
37-
7)
9-
11-
29(5)
22(31)
14-
24(34)
39-
25(29)
18-
10-
12-
38-
16-
18/h8,10,12,16,19-
22,25-
26,36H,9,11,13-
15H2,1-
7H3/b17-
8+/t19?,20-
,21+,22-
,25+,26+,29-
,30-
,31-
,32+/m1/s1
InChIKey
MCBIVWOLAJXDRK-JFEOFFBYSA-N
SMILES
[H]
[C@]
12CC[C@@]
3(C)
[C@@H]
(OC(=O)
C[C@@]
3([H]
)
[C@@]
11CC3[C@H]
(OC(=O)
C(\C)
=C\C)
C(C)
(C)
[C@H]
(CC(=O)
OC)
[C@]
2(C)
[C@@]
3(O)
O1)
c1ccoc1
Metabolite of Species
Details
Xylocarpus granatum
(NCBI:txid241841)
Found in rind
(BTO:0001184)
. Dried fruit rinds See:
DOI
Roles Classification
Biological Role
(s):
metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
Application
(s):
antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
xylocarpin J (
CHEBI:66337
)
has role
antineoplastic agent (
CHEBI:35610
)
xylocarpin J (
CHEBI:66337
)
has role
metabolite (
CHEBI:25212
)
xylocarpin J (
CHEBI:66337
)
is a
δ-lactone (
CHEBI:18946
)
xylocarpin J (
CHEBI:66337
)
is a
bridged compound (
CHEBI:35990
)
xylocarpin J (
CHEBI:66337
)
is a
enoate ester (
CHEBI:51702
)
xylocarpin J (
CHEBI:66337
)
is a
furans (
CHEBI:24129
)
xylocarpin J (
CHEBI:66337
)
is a
limonoid (
CHEBI:39434
)
xylocarpin J (
CHEBI:66337
)
is a
methyl ester (
CHEBI:25248
)
xylocarpin J (
CHEBI:66337
)
is a
organic heteropentacyclic compound (
CHEBI:38164
)
IUPAC Name
(4
R
,4a
R
,6a
R
,6b
S
,7
S
,9
S
,10a
S
,11a
S
,11b
R
)-
4-
(furan-
3-
yl)-
10a-
hydroxy-
7-
(2-
methoxy-
2-
oxoethyl)-
4a,6b,8,8-
tetramethyl-
2-
oxododecahydro-
2
H
,4
H
-
10,11a-
methano[1]benzofuro[2,3-
f
]isochromen-
9-
yl (2
E
)-
2-
methylbut-
2-
enoate
Registry Number
Type
Source
19095376
Reaxys Registry Number
Reaxys
Last Modified
31 March 2015
General Comment
2013-07-15
Helv. Chim. Acta
, 29, 139.