Molecule

Se-methylselenocysteine

AlkaPlorer ID: AK010915

Synonym: '', '3-(Methylseleno)alanine', 'Selenohomocysteine', 'Se-Methylselenocysteine', 'Se-methyl-L-selenocysteine', 'Selenium methyl cysteine', 'Se-Methyl-selenocysteine', 'Selenomethylselenocysteine'

IUPAC Name: (2R)-2-amino-3-methylselanylpropanoic acid

Structure

SMILES: C[Se]C[C@H](N)C(=O)O

InChI: InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1

InChIKey: XDSSPSLGNGIIHP-VKHMYHEASA-N

Reference

Seleno amino compounds from Astragalus bisulcatus isolation and identification of γ-L-glutamyl-Se-methyl-seleno-L-cysteine and Se-methylseleno-L-cysteine

PubChem CID: 147004

CAS: 26046-90-2

LOTUS: LTS0228008

SuperNatural Ⅲ: SN0427380-01

NPASS: NPC53449

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Ovibos moschatus	Ovibos	Bovidae	Artiodactyla	Mammalia	Chordata	Metazoa	Eukaryota
Rhodospirillum rubrum	Rhodospirillum	Rhodospirillaceae	Rhodospirillales	Alphaproteobacteria	Pseudomonadota	None	Bacteria
Allium sativum	Allium	Amaryllidaceae	Asparagales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Panax ginseng	Panax	Araliaceae	Apiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Berberis integerrima	Berberis	Berberidaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Sarcocephalus latifolius	Sarcocephalus	Rubiaceae	Gentianales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Herbertus sakuraii	Herbertus	Herbertaceae	Jungermanniales	Jungermanniopsida	Streptophyta	Viridiplantae	Eukaryota
Astragalus bisulcatus	Astragalus	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 182.081

TPSA？: 63.32000000000001

MolLogP？: -0.4311000000000003

Number of H-Donors: 2

Number of H-Acceptors: 2

RingCount: 0

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Cricetulus griseus	V79	IC50	472000.0	nM	10.1021/jm020496q
Homo sapiens	A-375	IC50	54000.0	nM	10.1016/j.ejmech.2021.113621
Homo sapiens	Amyloid-beta A4 protein	Potency	18356.4	nM	None
Homo sapiens	Ataxin-2	Potency	19952.6	nM	None
Homo sapiens	ATPase family AAA domain-containing protein 5	Potency	29081.0	nM	None
Homo sapiens	HEK293	Potency	29081.0	nM	None
Homo sapiens	Histone deacetylase 6	Inhibition	-10.37	%	10.6019/CHEMBL4808148
Homo sapiens	Histone deacetylase 6	Inhibition	-1.23	%	10.6019/CHEMBL4808148
Homo sapiens	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Potency	631.0	nM	None
Homo sapiens	Hs68	IC50	50000.0	nM	10.1016/j.ejmech.2021.113621
Homo sapiens	Kynurenine--oxoglutarate transaminase I	Specific activity	4.0	nM min-1 mg-1	10.1021/jm950750x
Homo sapiens	MCF7	IC50	193000.0	nM	10.1016/j.ejmech.2021.113621
Homo sapiens	Nuclear factor erythroid 2-related factor 2	Potency	16360.1	nM	None
Homo sapiens	Regulator of G-protein signaling 4	Potency	26679.5	nM	None
Homo sapiens	SW-620	IC50	632800.0	nM	10.1016/j.ejmech.2021.113621
Mycolicibacterium smegmatis	Mycolicibacterium smegmatis	IC50	600.0	nM	10.1128/aac.00803-09
Mycolicibacterium smegmatis	Mycolicibacterium smegmatis	IC50	2190.0	nM	10.1128/aac.00803-09
Mycolicibacterium smegmatis	Mycolicibacterium smegmatis	IC50	50000.0	nM	10.1128/aac.00803-09
Mycolicibacterium smegmatis	Mycolicibacterium smegmatis	MIC	12500.0	nM	10.1128/aac.00803-09
Mycolicibacterium smegmatis	Mycolicibacterium smegmatis	MIC	50000.0	nM	10.1128/aac.00803-09
Saccharomyces cerevisiae	Saccharomyces cerevisiae	Potency	20596.2	nM	None
Severe acute respiratory syndrome coronavirus 2	Replicase polyprotein 1ab	Inhibition	12.51	%	10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	Inhibition	0.05	%	10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	Inhibition	9.2	%	10.21203/rs.3.rs-23951/v1
None	Unchecked	Fold induction	1.5	None	10.1021/jm020496q

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT012063	CSCCC(=O)C(=O)O.C[Se]C[C@H](N)C(=O)O>>CSCC[C@H](N)C(=O)O	R09373
AKRT012064	CSCCC(=O)C(=O)O.C[Se]C[C@H](N)C(=O)O>>C[Se]CC(=O)C(=O)O	R09373
AKRT012654	C[33S].N[C@@H](C[SeH])C(=O)O>>C[Se]C[C@H](N)C(=O)O	None
AKRT014463	C[S+](C)CC[C@H](N)C(=O)O.N[C@@H](C[SeH])C(=O)O>>C[Se]C[C@H](N)C(=O)O	RXN-14164
AKRT014605	C[SAH].C[Se]C[C@H](N)C(=O)O>>C[Se]CC[C@H](N)C(=O)O	MNXR172209
AKRT014674	C[SAH].N[C@@H](C[SeH])C(=O)O>>C[Se]C[C@H](N)C(=O)O	R04931
AKRT014782	C[Se]C[C@H](N)C(=O)O>>CC(=O)C(=O)O	RXN-11063
AKRT014783	C[Se]C[C@H](N)C(=O)O>>C[SeH]	RXN-11063