[3H]L-aspartic acid

Details

• Internal ID: 994b984c-2d6e-4a8a-9be7-d75dbe0c0e7f
• 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: (3S)-3-azaniumyl-4-hydroxy-4-oxobutanoate
• SMILES (Canonical): C(C(C(=O)O)[NH3+])C(=O)[O-]
• SMILES (Isomeric): C([C@@H](C(=O)O)[NH3+])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: 168 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₇NO₄
• Molecular Weight: 133.10 g/mol
• Exact Mass: 133.03750770 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: -2.10
• Atomic LogP (AlogP): -3.18
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• [3H]L-aspartic acid
• [3H]-L-aspartic acid
• D09BKX

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6159	61.59%
Caco-2	-	0.9637	96.37%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5397	53.97%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.9381	93.81%
OATP1B3 inhibitior	+	0.9434	94.34%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9697	96.97%
P-glycoprotein inhibitior	-	0.9874	98.74%
P-glycoprotein substrate	-	0.9847	98.47%
CYP3A4 substrate	-	0.7611	76.11%
CYP2C9 substrate	-	0.6049	60.49%
CYP2D6 substrate	-	0.8276	82.76%
CYP3A4 inhibition	-	0.9748	97.48%
CYP2C9 inhibition	-	0.9649	96.49%
CYP2C19 inhibition	-	0.9753	97.53%
CYP2D6 inhibition	-	0.9531	95.31%
CYP1A2 inhibition	-	0.9521	95.21%
CYP2C8 inhibition	-	0.9842	98.42%
CYP inhibitory promiscuity	-	1.0000	100.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.7346	73.46%
Eye corrosion	-	0.9436	94.36%
Eye irritation	+	0.6352	63.52%
Skin irritation	-	0.8171	81.71%
Skin corrosion	-	0.8915	89.15%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8461	84.61%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.9551	95.51%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.7667	76.67%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	-	0.5750	57.50%
Acute Oral Toxicity (c)	III	0.6718	67.18%
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	-	0.9111	91.11%
Biodegradation	+	0.9250	92.50%
Crustacea aquatic toxicity	-	0.9200	92.00%
Fish aquatic toxicity	-	0.8389	83.89%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3577	P00352	Aldehyde dehydrogenase 1A1	8912.5 nM; 39810.7 nM	Potency; Potency	via CMAUP; via CMAUP
CHEMBL1293237	P54132	Bloom syndrome protein	3548.1 nM; 3548.1 nM	Potency; Potency	via CMAUP; via CMAUP
CHEMBL3356	P05177	Cytochrome P450 1A2	31622.78 nM	AC50	via CMAUP
CHEMBL3622	P33261	Cytochrome P450 2C19	25118.9 nM	Potency	via CMAUP
CHEMBL1293235	P02545	Prelamin-A/C	35481.3 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.90%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.17%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.14%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	83.35%	83.82%
CHEMBL2581	P07339	Cathepsin D	82.70%	98.95%

Plants that contains it

• Acorus calamus var. angustatus
• Acorus gramineus
• Allium sativum
• Aloe africana
• Aloe ferox
• Aloe spicata
• Aloe vera
• Brassica juncea
• Bupleurum chinense
• Bupleurum falcatum
• Bupleurum scorzonerifolium
• Cornus officinalis
• Ginkgo biloba
• Humulus scandens
• Lilium hansonii
• Pogostemon cablin
• Santalum album
• Shorea uliginosa
• Sinapis alba
• Sonchus microcarpus
• Strychnos diplotricha
• Tussilago farfara
• Vigna radiata

Cross-Links

• PubChem: 44367445
• NPASS: NPC208793
• ChEMBL: CHEMBL274323