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ChEBI
> Main
CHEBI:8691 - quassimarin
Main
ChEBI Ontology
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ChEBI Name
quassimarin
ChEBI ID
CHEBI:8691
Definition
A quassinoid isolated from
Quassia amara
and
Leitneria floridana
and has been shown to exhibit antitumour activity.
Stars
This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs
CHEBI:66283
Supplier Information
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Molfile
XML
SDF
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Formula
C27H36O11
Net Charge
0
Average Mass
536.56810
Monoisotopic Mass
536.22576
InChI
InChI=1S/C27H36O11/c1-
7-
24(4,38-
12(3)
28)
23(34)
37-
17-
19-
26(6)
21(32)
16(30)
18-
25(5)
13(11(2)
8-
14(29)
20(25)
31)
9-
15(36-
22(17)
33)
27(18,19)
10-
35-
26/h8,13,15-
21,30-
32H,7,9-
10H2,1-
6H3/t13-
,15+,16+,17+,18+,19-
,20+,21-
,24+,25-
,26+,27+/m0/s1
InChIKey
FXMIXHYJCNZLFE-UDLAVWPNSA-N
SMILES
[H]
[C@@]
12C[C@@]
3([H]
)
C(C)
=CC(=O)
[C@@H]
(O)
[C@]
3(C)
[C@@]
3([H]
)
[C@@H]
(O)
[C@H]
(O)
[C@]
4(C)
OC[C@@]
13[C@@]
4([H]
)
[C@@H]
(OC(=O)
[C@@]
(C)
(CC)
OC(C)
=O)
C(=O)
O2
Metabolite of Species
Details
Quassia amara
(NCBI:txid43725)
Found in sap
(NCIM:C79665)
. See:
PubMed
Leitneria floridana
(NCBI:txid83908)
Found in aerial part
(BTO:0001658)
. See:
PubMed
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
quassimarin (
CHEBI:8691
)
has role
antineoplastic agent (
CHEBI:35610
)
quassimarin (
CHEBI:8691
)
has role
metabolite (
CHEBI:25212
)
quassimarin (
CHEBI:8691
)
is a
δ-lactone (
CHEBI:18946
)
quassimarin (
CHEBI:8691
)
is a
acetate ester (
CHEBI:47622
)
quassimarin (
CHEBI:8691
)
is a
bridged compound (
CHEBI:35990
)
quassimarin (
CHEBI:8691
)
is a
cyclic ether (
CHEBI:37407
)
quassimarin (
CHEBI:8691
)
is a
enone (
CHEBI:51689
)
quassimarin (
CHEBI:8691
)
is a
organic heteropentacyclic compound (
CHEBI:38164
)
quassimarin (
CHEBI:8691
)
is a
quassinoid (
CHEBI:72485
)
quassimarin (
CHEBI:8691
)
is a
triol (
CHEBI:27136
)
IUPAC Name
(1β,11β,12α,15β)-
1,11,12-
trihydroxy-
2,16-
dioxo-
13,20-
epoxypicras-
3-
en-
15-
yl (2
R
)-
2-
(acetyloxy)-
2-
methylbutanoate
Synonym
Source
Quassimarin
KEGG COMPOUND
Manual Xrefs
Databases
C00003725
KNApSAcK
C08777
KEGG COMPOUND
HMDB0036888
HMDB
View more database links
Registry Numbers
Types
Sources
1613412
Reaxys Registry Number
Reaxys
59938-97-5
CAS Registry Number
KEGG COMPOUND
59938-97-5
CAS Registry Number
ChemIDplus
Citations
Types
Sources
11141127
PubMed citation
Europe PMC
14639632
PubMed citation
Europe PMC
978297
PubMed citation
Europe PMC
Last Modified
28 July 2014