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> Main
CHEBI:66145 - kidjoranin-3-
O
-β-digitoxopyranoside
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ChEBI Name
kidjoranin-3-
O
-β-digitoxopyranoside
ChEBI ID
CHEBI:66145
ChEBI ASCII Name
kidjoranin-3-O-beta-digitoxopyranoside
Definition
A steroid glycoside isolated from the roots of
Cynanchum auriculatum
and has been shown to exhibit cytotoxicity against human tumour cell lines.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C36H48O10
Net Charge
0
Average Mass
640.76030
Monoisotopic Mass
640.32475
InChI
InChI=1S/C36H48O10/c1-
21-
31(40)
26(38)
19-
30(44-
21)
45-
25-
13-
14-
32(3)
24(18-
25)
12-
15-
35(42)
27(32)
20-
28(46-
29(39)
11-
10-
23-
8-
6-
5-
7-
9-
23)
33(4)
34(41,22(2)
37)
16-
17-
36(33,35)
43/h5-
12,21,25-
28,30-
31,38,40-
43H,13-
20H2,1-
4H3/b11-
10+/t21-
,25+,26+,27-
,28-
,30+,31-
,32+,33-
,34-
,35+,36-
/m1/s1
InChIKey
PIWUFWOLNMAXSJ-WAHAIZDPSA-N
SMILES
[H]
[C@@]
1(C[C@H]
(O)
[C@H]
(O)
[C@@H]
(C)
O1)
O[C@H]
1CC[C@@]
2(C)
C(C1)
=CC[C@]
1(O)
[C@]
2([H]
)
C[C@@H]
(OC(=O)
\C=C\c2ccccc2)
[C@]
2(C)
[C@@]
(O)
(CC[C@]
12O)
C(C)
=O
Metabolite of Species
Details
Cynanchum auriculatum
(NCBI:txid157409)
Found in root
(BTO:0001188)
. 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.
(via
saponin
)
Application
(s):
antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
kidjoranin-3-
O
-β-digitoxopyranoside (
CHEBI:66145
)
has parent hydride
pregnane (
CHEBI:8386
)
kidjoranin-3-
O
-β-digitoxopyranoside (
CHEBI:66145
)
has role
antineoplastic agent (
CHEBI:35610
)
kidjoranin-3-
O
-β-digitoxopyranoside (
CHEBI:66145
)
has role
metabolite (
CHEBI:25212
)
kidjoranin-3-
O
-β-digitoxopyranoside (
CHEBI:66145
)
is a
17β-hydroxy steroid (
CHEBI:35343
)
kidjoranin-3-
O
-β-digitoxopyranoside (
CHEBI:66145
)
is a
cinnamate ester (
CHEBI:36087
)
kidjoranin-3-
O
-β-digitoxopyranoside (
CHEBI:66145
)
is a
deoxy hexoside (
CHEBI:35315
)
kidjoranin-3-
O
-β-digitoxopyranoside (
CHEBI:66145
)
is a
methyl ketone (
CHEBI:51867
)
kidjoranin-3-
O
-β-digitoxopyranoside (
CHEBI:66145
)
is a
steroid ester (
CHEBI:47880
)
kidjoranin-3-
O
-β-digitoxopyranoside (
CHEBI:66145
)
is a
steroid saponin (
CHEBI:61655
)
kidjoranin-3-
O
-β-digitoxopyranoside (
CHEBI:66145
)
is a
tertiary α-hydroxy ketone (
CHEBI:139592
)
IUPAC Name
(3β,12β,14β,17α)-
3-
[(2,6-
dideoxy-
β-
D
-
ribo-
hexopyranosyl)oxy]-
8,14,17-
trihydroxy-
20-
oxopregn-
5-
en-
12-
yl (2
E
)-
3-
phenylprop-
2-
enoate
Synonym
Source
Kidjoranin glycoside
ChEBI
Registry Number
Type
Source
15851977
Reaxys Registry Number
Reaxys
Citation
Type
Source
18401845
PubMed citation
Europe PMC
Last Modified
07 February 2018