Asparagine

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	f7cc9cb2-103f-483b-99d0-89459c9eb483
Taxonomy	Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Asparagine and derivatives
IUPAC Name	(2S)-2,4-diamino-4-oxobutanoic acid
SMILES (Canonical)	C(C(C(=O)O)N)C(=O)N
SMILES (Isomeric)	C([C@@H](C(=O)O)N)C(=O)N
InChI	InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
InChI Key	DCXYFEDJOCDNAF-REOHCLBHSA-N
Popularity	33,131 references in papers

Physical and Chemical Properties

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Molecular Formula	C₄H₈N₂O₃
Molecular Weight	132.12 g/mol
Exact Mass	132.05349212 g/mol
Topological Polar Surface Area (TPSA)	106.00 Å²
XlogP	-3.40
Atomic LogP (AlogP)	-1.73
H-Bond Acceptor	3
H-Bond Donor	3
Rotatable Bonds	3

Synonyms

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asparagine

70-47-3

altheine

(S)-asparagine

Aspartamic acid

H-Asn-OH

agedoite

Asparamide

Crystal VI

asparagine acid

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6829	68.29%
Caco-2	-	0.9636	96.36%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6875	68.75%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.9740	97.40%
OATP1B3 inhibitior	+	0.9473	94.73%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9552	95.52%
P-glycoprotein inhibitior	-	0.9875	98.75%
P-glycoprotein substrate	-	0.9838	98.38%
CYP3A4 substrate	-	0.7970	79.70%
CYP2C9 substrate	-	0.8062	80.62%
CYP2D6 substrate	-	0.7879	78.79%
CYP3A4 inhibition	-	0.9079	90.79%
CYP2C9 inhibition	-	0.9717	97.17%
CYP2C19 inhibition	-	0.9763	97.63%
CYP2D6 inhibition	-	0.9669	96.69%
CYP1A2 inhibition	-	0.9617	96.17%
CYP2C8 inhibition	-	0.9909	99.09%
CYP inhibitory promiscuity	-	0.9922	99.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.7261	72.61%
Eye corrosion	-	0.9848	98.48%
Eye irritation	+	0.6556	65.56%
Skin irritation	-	0.8542	85.42%
Skin corrosion	-	0.9832	98.32%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8698	86.98%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	+	0.7500	75.00%
skin sensitisation	-	0.9446	94.46%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.7222	72.22%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.5644	56.44%
Acute Oral Toxicity (c)	IV	0.5266	52.66%
Estrogen receptor binding	-	0.9512	95.12%
Androgen receptor binding	-	0.8516	85.16%
Thyroid receptor binding	-	0.9148	91.48%
Glucocorticoid receptor binding	-	0.8129	81.29%
Aromatase binding	-	0.9093	90.93%
PPAR gamma	-	0.6788	67.88%
Honey bee toxicity	-	0.9573	95.73%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	-	0.9500	95.00%
Fish aquatic toxicity	-	0.9353	93.53%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	93.43%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	92.69%	83.82%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.61%	96.95%
CHEMBL1255126	O15151	Protein Mdm4	84.62%	90.20%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	83.57%	92.29%
CHEMBL221	P23219	Cyclooxygenase-1	82.73%	90.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.33%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.66%	99.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.80%	100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Calendula officinalis

Castanea sativa

Catha edulis

Convolvulus arvensis