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ChEBI
> Main
CHEBI:65591 - caseanigrescen D
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ChEBI Ontology
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ChEBI Name
caseanigrescen D
ChEBI ID
CHEBI:65591
Definition
A diterpenoid of the clerodane group isolated from the leaves and flowers of
Casearia nigrescens
. It exhibits cytotoxicity against A2780 human ovarian cancer cell line.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C28H40O8
Net Charge
0
Average Mass
504.61240
Monoisotopic Mass
504.27232
InChI
InChI=1S/C28H40O8/c1-
8-
10-
24(32)
35-
20-
14-
21-
25(33-
18(5)
29)
36-
26(34-
19(6)
30)
28(21)
22(15-
20)
27(7,12-
11-
16(3)
9-
2)
17(4)
13-
23(28)
31/h9,14,17,20,22-
23,25-
26,31H,2-
3,8,10-
13,15H2,1,4-
7H3/t17-
,20+,22+,23+,25+,26-
,27-
,28-
/m1/s1
InChIKey
OYLJTRVIXSOCPW-MGZSJDQHSA-N
SMILES
[H]
[C@@]
12C[C@@H]
(OC(=O)
CCC)
C=C3[C@H]
(O[C@@H]
(OC(C)
=O)
[C@@]
13[C@@H]
(O)
C[C@@H]
(C)
[C@@]
2(C)
CCC(=C)
C=C)
OC(C)
=O
Metabolite of Species
Details
Casearia nigrescens
(IPNI:779628-1)
Found in flower
(BTO:0000469)
. See:
PubMed
Casearia nigrescens
(IPNI:779628-1)
Found in leaf
(BTO:0000713)
. 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
caseanigrescen D (
CHEBI:65591
)
has role
antineoplastic agent (
CHEBI:35610
)
caseanigrescen D (
CHEBI:65591
)
has role
metabolite (
CHEBI:25212
)
caseanigrescen D (
CHEBI:65591
)
is a
acetate ester (
CHEBI:47622
)
caseanigrescen D (
CHEBI:65591
)
is a
butyrate ester (
CHEBI:50477
)
caseanigrescen D (
CHEBI:65591
)
is a
cyclic ether (
CHEBI:37407
)
caseanigrescen D (
CHEBI:65591
)
is a
diterpenoid (
CHEBI:23849
)
caseanigrescen D (
CHEBI:65591
)
is a
organic heterotricyclic compound (
CHEBI:26979
)
caseanigrescen D (
CHEBI:65591
)
is a
secondary alcohol (
CHEBI:35681
)
IUPAC Name
(1
S
,3
R
,5
R
,6a
S
,7
R
,8
R
,10
S
,10a
S
)-
1,3-
bis(acetyloxy)-
10-
hydroxy-
7,8-
dimethyl-
7-
(3-
methylidenepent-
4-
en-
1-
yl)-
3,5,6,6a,7,8,9,10-
octahydronaphtho[1,8a-
c
]furan-
5-
yl butanoate
Manual Xref
Database
17267181
ChemSpider
View more database links
Registry Number
Type
Source
11042051
Reaxys Registry Number
Reaxys
Citation
Type
Source
17315961
PubMed citation
Europe PMC
Last Modified
07 December 2012