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CHEBI:66184 - taiwankadsurin B
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ChEBI Name
taiwankadsurin B
ChEBI ID
CHEBI:66184
Definition
An organic heteropentacyclic compound found in
Kadsura philippinensis
. A homolignan that has been found to exhibit mild cytotoxicity against human KB and Hela tumor cells.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C31H30O13
Net Charge
0
Average Mass
610.56210
Monoisotopic Mass
610.16864
InChI
InChI=1S/C31H30O13/c1-
15-
23(42-
16(2)
32)
18-
11-
20-
24(41-
14-
40-
20)
25-
22(18)
30(13-
39-
25)
19(12-
21(33)
37-
4)
26(43-
27(34)
17-
9-
7-
6-
8-
10-
17)
29(15,3)
44-
31(30,36)
28(35)
38-
5/h6-
12,15,23,26,36H,13-
14H2,1-
5H3/b19-
12-
/t15-
,23+,26-
,29-
,30-
,31+/m0/s1
InChIKey
NDPAAFXCQBLVTE-FBRIBSNSSA-N
SMILES
COC(=O)
\C=C1\[C@H]
(OC(=O)
c2ccccc2)
[C@@]
2(C)
O[C@]
(O)
(C(=O)
OC)
[C@@]
11COc3c4OCOc4cc([C@H]
(OC(C)
=O)
[C@@H]
2C)
c13
Metabolite of Species
Details
Kadsura philippinensis
(IPNI:554591-1)
Found in aerial part
(BTO:0001658)
. 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.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
taiwankadsurin B (
CHEBI:66184
)
has role
plant metabolite (
CHEBI:76924
)
taiwankadsurin B (
CHEBI:66184
)
is a
acetate ester (
CHEBI:47622
)
taiwankadsurin B (
CHEBI:66184
)
is a
benzoate ester (
CHEBI:36054
)
taiwankadsurin B (
CHEBI:66184
)
is a
methyl ester (
CHEBI:25248
)
taiwankadsurin B (
CHEBI:66184
)
is a
organic heteropentacyclic compound (
CHEBI:38164
)
taiwankadsurin B (
CHEBI:66184
)
is a
oxacycle (
CHEBI:38104
)
IUPAC Name
methyl (2a
S
,3
E
,4
S
,5
S
,6
S
,7
R
,13
S
)-
7-
(acetyloxy)-
4-
(benzoyloxy)-
13-
hydroxy-
3-
(2-
methoxy-
2-
oxoethylidene)-
5,6-
dimethyl-
4,5,6,7-
tetrahydro-
3
H
-
5,2a-
(epoxymethano)-
1,9,11-
trioxacycloocta[
cd
]-
as
-
indacene-
13(2
H
)-
carboxylate
Citation
Type
Source
16268562
PubMed citation
Europe PMC
Last Modified
09 March 2018