CID 128406

Details

• Internal ID: 8f82414b-c566-41c4-93b9-5de4ded091fd
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Gamma amino acids and derivatives
• IUPAC Name: 2-[(5-carboxy-4-hydroxy-2-methylhexan-3-yl)amino]-N-methoxy-2-oxoethanimine oxide
• SMILES (Canonical): CC(C)C(C(C(C)C(=O)O)O)NC(=O)C=[N+]([O-])OC
• SMILES (Isomeric): CC(C)C(C(C(C)C(=O)O)O)NC(=O)C=[N+]([O-])OC
• InChI: InChI=1S/C11H20N2O6/c1-6(2)9(10(15)7(3)11(16)17)12-8(14)5-13(18)19-4/h5-7,9-10,15H,1-4H3,(H,12,14)(H,16,17)
• InChI Key: GMJHMZVGDYXZRQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₀N₂O₆
• Molecular Weight: 276.29 g/mol
• Exact Mass: 276.13213636 g/mol
• Topological Polar Surface Area (TPSA): 125.00 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): -0.65
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7470	74.70%
Caco-2	-	0.5918	59.18%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7561	75.61%
OATP2B1 inhibitior	-	0.8540	85.40%
OATP1B1 inhibitior	+	0.9109	91.09%
OATP1B3 inhibitior	+	0.9392	93.92%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9391	93.91%
P-glycoprotein inhibitior	-	0.9464	94.64%
P-glycoprotein substrate	-	0.8044	80.44%
CYP3A4 substrate	-	0.5111	51.11%
CYP2C9 substrate	-	0.6227	62.27%
CYP2D6 substrate	-	0.8836	88.36%
CYP3A4 inhibition	-	0.8667	86.67%
CYP2C9 inhibition	-	0.7859	78.59%
CYP2C19 inhibition	-	0.7623	76.23%
CYP2D6 inhibition	-	0.9174	91.74%
CYP1A2 inhibition	-	0.8001	80.01%
CYP2C8 inhibition	-	0.8794	87.94%
CYP inhibitory promiscuity	-	0.9781	97.81%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.5326	53.26%
Carcinogenicity (trinary)	Non-required	0.6222	62.22%
Eye corrosion	-	0.9721	97.21%
Eye irritation	-	0.8643	86.43%
Skin irritation	-	0.7598	75.98%
Skin corrosion	-	0.9465	94.65%
Ames mutagenesis	+	0.5263	52.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.5942	59.42%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	+	0.6523	65.23%
skin sensitisation	-	0.8679	86.79%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.6674	66.74%
Acute Oral Toxicity (c)	III	0.4665	46.65%
Estrogen receptor binding	-	0.6341	63.41%
Androgen receptor binding	-	0.8245	82.45%
Thyroid receptor binding	+	0.5592	55.92%
Glucocorticoid receptor binding	-	0.6374	63.74%
Aromatase binding	-	0.6852	68.52%
PPAR gamma	-	0.6134	61.34%
Honey bee toxicity	-	0.8450	84.50%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	-	0.5000	50.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	92.81%	83.82%
CHEMBL2581	P07339	Cathepsin D	91.83%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.67%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.68%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	87.63%	90.20%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.48%	93.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.94%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.68%	96.09%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.50%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.59%	94.33%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.69%	91.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 128406
• LOTUS: LTS0101498
• wikiData: Q105107041