Selenocystathionine

Details

• Internal ID: 7c678a4d-88ed-4809-ba59-36c0f2d9bbd7
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids
• IUPAC Name: 2-amino-4-(2-amino-2-carboxyethyl)selanylbutanoic acid
• SMILES (Canonical): C(C[Se]CC(C(=O)O)N)C(C(=O)O)N
• SMILES (Isomeric): C(C[Se]CC(C(=O)O)N)C(C(=O)O)N
• InChI: InChI=1S/C7H14N2O4Se/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
• InChI Key: ZNWYDQPOUQRDLY-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₄N₂O₄Se
• Molecular Weight: 269.17 g/mol
• Exact Mass: 270.01188 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -1.26
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 7

Synonyms

• 2196-58-9
• 2-amino-4-[(2-amino-2-carboxyethyl)selanyl]butanoic acid
• NSC-90812
• selenocystathionines
• CHEBI:26630
• DTXSID60944557
• 2-amino-4-(2-amino-3-hydroxy-3-oxopropyl)selanylbutanoic acid
• NSC90812
• Q27103094
• 2-amino-4-[(2-amino-2-carboxyethyl)selanyl]butyric acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5889	58.89%
Caco-2	-	0.8228	82.28%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5360	53.60%
OATP2B1 inhibitior	-	0.8459	84.59%
OATP1B1 inhibitior	+	0.9760	97.60%
OATP1B3 inhibitior	+	0.9482	94.82%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9304	93.04%
P-glycoprotein inhibitior	-	0.9691	96.91%
P-glycoprotein substrate	-	0.9430	94.30%
CYP3A4 substrate	-	0.7532	75.32%
CYP2C9 substrate	+	0.5892	58.92%
CYP2D6 substrate	-	0.7657	76.57%
CYP3A4 inhibition	-	0.8508	85.08%
CYP2C9 inhibition	-	0.9208	92.08%
CYP2C19 inhibition	-	0.9203	92.03%
CYP2D6 inhibition	-	0.9496	94.96%
CYP1A2 inhibition	-	0.7360	73.60%
CYP2C8 inhibition	-	0.9887	98.87%
CYP inhibitory promiscuity	-	1.0000	100.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5491	54.91%
Eye corrosion	-	0.9486	94.86%
Eye irritation	-	0.7375	73.75%
Skin irritation	-	0.7712	77.12%
Skin corrosion	-	0.7125	71.25%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6929	69.29%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.9098	90.98%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.8795	87.95%
Acute Oral Toxicity (c)	III	0.5927	59.27%
Estrogen receptor binding	-	0.8248	82.48%
Androgen receptor binding	-	0.6265	62.65%
Thyroid receptor binding	-	0.7935	79.35%
Glucocorticoid receptor binding	-	0.5505	55.05%
Aromatase binding	-	0.8493	84.93%
PPAR gamma	-	0.6230	62.30%
Honey bee toxicity	-	0.9533	95.33%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.9200	92.00%
Fish aquatic toxicity	-	0.7499	74.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.26%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	93.43%	83.82%
CHEMBL236	P41143	Delta opioid receptor	88.50%	99.35%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	87.22%	92.29%
CHEMBL233	P35372	Mu opioid receptor	87.21%	97.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.16%	99.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.10%	100.00%
CHEMBL1795117	Q8TEK3	Histone-lysine N-methyltransferase, H3 lysine-79 specific	82.92%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.65%	94.45%

Plants that contains it

• Allium sativum
• Astragalus pectinatus
• Neptunia amplexicaulis

Cross-Links

• PubChem: 98223
• NPASS: NPC292388
• LOTUS: LTS0158340
• wikiData: Q27103094