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InChI=1S/CH4O/c1-2/h2H,1H3
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> Main
CHEBI:72849 - agigenin
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ChEBI Ontology
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ChEBI Name
agigenin
ChEBI ID
CHEBI:72849
Definition
An oxaspiro compound that is (25
R
)-5α-spirostan substituted by hydroxy groups at positions 2, 3 and 6 (the 2α,3β,6β stereoisomer).
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C27H44O5
Net Charge
0
Average Mass
448.63530
Monoisotopic Mass
448.31887
InChI
InChI=1S/C27H44O5/c1-
14-
5-
8-
27(31-
13-
14)
15(2)
24-
23(32-
27)
11-
18-
16-
9-
20(28)
19-
10-
21(29)
22(30)
12-
26(19,4)
17(16)
6-
7-
25(18,24)
3/h14-
24,28-
30H,5-
13H2,1-
4H3/t14-
,15+,16-
,17+,18+,19-
,20-
,21-
,22-
,23+,24+,25+,26-
,27-
/m1/s1
InChIKey
FYRLHXNMINIDCB-LEGLVIAUSA-N
SMILES
[H]
[C@]
12C[C@@]
3([H]
)
[C@]
4([H]
)
C[C@@H]
(O)
[C@@]
5([H]
)
C[C@@H]
(O)
[C@H]
(O)
C[C@]
5(C)
[C@@]
4([H]
)
CC[C@]
3(C)
[C@@]
1([H]
)
[C@H]
(C)
[C@@]
1(CC[C@@H]
(C)
CO1)
O2
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
agigenin (
CHEBI:72849
)
has parent hydride
(25
R
)-5α-spirostan (
CHEBI:35539
)
agigenin (
CHEBI:72849
)
has role
antineoplastic agent (
CHEBI:35610
)
agigenin (
CHEBI:72849
)
has role
metabolite (
CHEBI:25212
)
agigenin (
CHEBI:72849
)
is a
2α-hydroxy steroid (
CHEBI:36858
)
agigenin (
CHEBI:72849
)
is a
3β-hydroxy steroid (
CHEBI:36836
)
agigenin (
CHEBI:72849
)
is a
organic heterohexacyclic compound (
CHEBI:51914
)
agigenin (
CHEBI:72849
)
is a
oxaspiro compound (
CHEBI:37948
)
Incoming
leucospiroside A (
CHEBI:66574
)
has functional parent
agigenin (
CHEBI:72849
)
IUPAC Name
(2α,3β,5α,6β,25
R
)-spirostan-2,3,6-triol
Manual Xref
Database
LMST01080015
LIPID MAPS
View more database links
Registry Numbers
Types
Sources
4821095
Reaxys Registry Number
Reaxys
55332-76-8
CAS Registry Number
ChemIDplus
Citations
Types
Sources
1028596
PubMed citation
Europe PMC
22513009
PubMed citation
Europe PMC
9358643
PubMed citation
Europe PMC
IND21997864
Agricola citation
Europe PMC
Last Modified
21 March 2013