Aspartic Acid

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	1af83aa9-4fad-4042-923e-0489f8aeaa8b
Taxonomy	Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Aspartic acid and derivatives
IUPAC Name	(2S)-2-aminobutanedioic acid
SMILES (Canonical)	C(C(C(=O)O)N)C(=O)O
SMILES (Isomeric)	C([C@@H](C(=O)O)N)C(=O)O
InChI	InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
InChI Key	CKLJMWTZIZZHCS-REOHCLBHSA-N
Popularity	64,160 references in papers

Physical and Chemical Properties

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Molecular Formula	C₄H₇NO₄
Molecular Weight	133.10 g/mol
Exact Mass	133.03750770 g/mol
Topological Polar Surface Area (TPSA)	101.00 Å²
XlogP	-2.80
Atomic LogP (AlogP)	-1.13
H-Bond Acceptor	3
H-Bond Donor	3
Rotatable Bonds	3

Synonyms

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aspartic acid

56-84-8

H-Asp-OH

aspartate

(2S)-2-aminobutanedioic acid

Asparagic acid

L-aspartate

Aspatofort

L-Aminosuccinic acid

(S)-2-Aminosuccinic 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	+	0.7336	73.36%
Caco-2	-	0.9637	96.37%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Lysosomes	0.4835	48.35%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.9658	96.58%
OATP1B3 inhibitior	+	0.9309	93.09%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9697	96.97%
P-glycoprotein inhibitior	-	0.9874	98.74%
P-glycoprotein substrate	-	0.9929	99.29%
CYP3A4 substrate	-	0.8152	81.52%
CYP2C9 substrate	+	0.5892	58.92%
CYP2D6 substrate	-	0.7657	76.57%
CYP3A4 inhibition	-	0.9372	93.72%
CYP2C9 inhibition	-	0.9657	96.57%
CYP2C19 inhibition	-	0.9730	97.30%
CYP2D6 inhibition	-	0.9547	95.47%
CYP1A2 inhibition	-	0.9605	96.05%
CYP2C8 inhibition	-	0.9907	99.07%
CYP inhibitory promiscuity	-	1.0000	100.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.7199	71.99%
Eye corrosion	-	0.9871	98.71%
Eye irritation	+	0.6352	63.52%
Skin irritation	-	0.8721	87.21%
Skin corrosion	-	0.9639	96.39%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8461	84.61%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.9570	95.70%
Respiratory toxicity	-	0.8889	88.89%
Reproductive toxicity	-	0.8333	83.33%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	-	0.7063	70.63%
Acute Oral Toxicity (c)	III	0.5911	59.11%
Estrogen receptor binding	-	0.9382	93.82%
Androgen receptor binding	-	0.8532	85.32%
Thyroid receptor binding	-	0.9198	91.98%
Glucocorticoid receptor binding	-	0.8359	83.59%
Aromatase binding	-	0.9160	91.60%
PPAR gamma	-	0.8249	82.49%
Honey bee toxicity	-	0.9579	95.79%
Biodegradation	+	0.9250	92.50%
Crustacea aquatic toxicity	-	0.9200	92.00%
Fish aquatic toxicity	-	0.9132	91.32%

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	94.03%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.06%	96.95%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	84.58%	92.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.38%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	83.92%	90.20%
CHEMBL221	P23219	Cyclooxygenase-1	83.43%	90.17%
CHEMBL4040	P28482	MAP kinase ERK2	83.35%	83.82%
CHEMBL2581	P07339	Cathepsin D	82.55%	98.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.05%	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.

Byrsonima crassifolia

Cannabis sativa

Castanea sativa

Centaurea solstitialis

Chrysophyllum roxburghii