Agaritinal

Details

• Internal ID: 5dee55bb-bbed-4f63-86fa-0f0277e3dc5e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Glutamine and derivatives
• IUPAC Name: 2-amino-5-[2-(4-formylphenyl)hydrazinyl]-5-oxopentanoic acid
• InChI: InChI=1S/C12H15N3O4/c13-10(12(18)19)5-6-11(17)15-14-9-3-1-8(7-16)2-4-9/h1-4,7,10,14H,5-6,13H2,(H,15,17)(H,18,19)
• InChI Key: OLPOUQMVOMXOGV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₅N₃O₄
• Molecular Weight: 265.26 g/mol
• Exact Mass: 265.10625597 g/mol
• Topological Polar Surface Area (TPSA): 122.00 Ų
• XlogP: -2.40
• Atomic LogP (AlogP): 0.13
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 7

Synonyms

• CHEBI:165852
• N2-(g-Glutamyl)-4-formylphenylhydrazine
• 2-amino-4-[N'-(4-formylphenyl)hydrazinecarbonyl]butanoic acid
• 2-amino-5-[2-(4-ormylphenyl)hydrazinyl]-5-oxopentanoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6694	66.94%
Caco-2	-	0.6656	66.56%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7958	79.58%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9355	93.55%
OATP1B3 inhibitior	+	0.9494	94.94%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9322	93.22%
BSEP inhibitior	-	0.9130	91.30%
P-glycoprotein inhibitior	-	0.9776	97.76%
P-glycoprotein substrate	-	0.9103	91.03%
CYP3A4 substrate	-	0.6711	67.11%
CYP2C9 substrate	-	0.7980	79.80%
CYP2D6 substrate	-	0.7712	77.12%
CYP3A4 inhibition	-	0.8763	87.63%
CYP2C9 inhibition	-	0.9595	95.95%
CYP2C19 inhibition	-	0.9475	94.75%
CYP2D6 inhibition	-	0.9306	93.06%
CYP1A2 inhibition	-	0.9316	93.16%
CYP2C8 inhibition	-	0.8856	88.56%
CYP inhibitory promiscuity	-	0.9942	99.42%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5200	52.00%
Carcinogenicity (trinary)	Non-required	0.5948	59.48%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.9910	99.10%
Skin irritation	-	0.8275	82.75%
Skin corrosion	-	0.9236	92.36%
Ames mutagenesis	+	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5855	58.55%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.6325	63.25%
skin sensitisation	-	0.9160	91.60%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.9224	92.24%
Acute Oral Toxicity (c)	III	0.5849	58.49%
Estrogen receptor binding	-	0.5255	52.55%
Androgen receptor binding	-	0.7565	75.65%
Thyroid receptor binding	-	0.7116	71.16%
Glucocorticoid receptor binding	-	0.5443	54.43%
Aromatase binding	+	0.7059	70.59%
PPAR gamma	+	0.6315	63.15%
Honey bee toxicity	-	0.9640	96.40%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	-	0.4192	41.92%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.46%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.60%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.40%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.75%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.20%	91.11%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.77%	100.00%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	85.72%	92.29%
CHEMBL3401	O75469	Pregnane X receptor	85.68%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.67%	96.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.66%	89.62%
CHEMBL340	P08684	Cytochrome P450 3A4	80.93%	91.19%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.85%	94.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.30%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10244594
• LOTUS: LTS0156773
• wikiData: Q105194086