4-Methyl-L-glutamate

Details

Top
Internal ID bdeab1b8-8e5c-4ef4-a336-5ac811053aed
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > L-alpha-amino acids
IUPAC Name (2S)-2-amino-4-methylpentanedioic acid
SMILES (Canonical) CC(CC(C(=O)O)N)C(=O)O
SMILES (Isomeric) CC(C[C@@H](C(=O)O)N)C(=O)O
InChI InChI=1S/C6H11NO4/c1-3(5(8)9)2-4(7)6(10)11/h3-4H,2,7H2,1H3,(H,8,9)(H,10,11)/t3?,4-/m0/s1
InChI Key KRKRAOXTGDJWNI-BKLSDQPFSA-N
Popularity 38 references in papers

Physical and Chemical Properties

Top
Molecular Formula C6H11NO4
Molecular Weight 161.16 g/mol
Exact Mass 161.06880783 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP -2.90
Atomic LogP (AlogP) -0.49
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

Top
(2S)-2-amino-4-methylpentanedioic acid
Glutamic acid,4-methyl-
AC1L9A9Y
gamma-methyl-L-glutamic acid
CTK4C4624
MLGlu
4-methyl-L-glutamic acid
SCHEMBL250314
CHEBI:1893
threo-4-Methyl-L-glutamic Acid
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of 4-Methyl-L-glutamate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9326 93.26%
Caco-2 - 0.9377 93.77%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.7000 70.00%
Subcellular localzation Lysosomes 0.5707 57.07%
OATP2B1 inhibitior - 0.8396 83.96%
OATP1B1 inhibitior + 0.9598 95.98%
OATP1B3 inhibitior + 0.9521 95.21%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.9690 96.90%
P-glycoprotein inhibitior - 0.9851 98.51%
P-glycoprotein substrate - 0.9710 97.10%
CYP3A4 substrate - 0.7934 79.34%
CYP2C9 substrate + 0.6453 64.53%
CYP2D6 substrate - 0.8051 80.51%
CYP3A4 inhibition - 0.9549 95.49%
CYP2C9 inhibition - 0.9635 96.35%
CYP2C19 inhibition - 0.9701 97.01%
CYP2D6 inhibition - 0.9556 95.56%
CYP1A2 inhibition - 0.9046 90.46%
CYP2C8 inhibition - 0.9924 99.24%
CYP inhibitory promiscuity - 1.0000 100.00%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6700 67.00%
Carcinogenicity (trinary) Non-required 0.7045 70.45%
Eye corrosion - 0.9742 97.42%
Eye irritation - 0.7576 75.76%
Skin irritation - 0.8138 81.38%
Skin corrosion - 0.5869 58.69%
Ames mutagenesis - 0.8200 82.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8064 80.64%
Micronuclear + 0.5500 55.00%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation - 0.9529 95.29%
Respiratory toxicity - 0.7000 70.00%
Reproductive toxicity - 0.6000 60.00%
Mitochondrial toxicity - 0.7500 75.00%
Nephrotoxicity - 0.7248 72.48%
Acute Oral Toxicity (c) III 0.5617 56.17%
Estrogen receptor binding - 0.8291 82.91%
Androgen receptor binding - 0.7859 78.59%
Thyroid receptor binding - 0.8662 86.62%
Glucocorticoid receptor binding - 0.7672 76.72%
Aromatase binding - 0.8967 89.67%
PPAR gamma - 0.8628 86.28%
Honey bee toxicity - 0.9811 98.11%
Biodegradation + 0.6750 67.50%
Crustacea aquatic toxicity - 0.9400 94.00%
Fish aquatic toxicity - 0.6225 62.25%

Targets

Top

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 96.15% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 93.24% 90.17%
CHEMBL2581 P07339 Cathepsin D 91.14% 98.95%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 90.65% 92.29%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.31% 96.95%
CHEMBL4040 P28482 MAP kinase ERK2 86.77% 83.82%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.54% 96.47%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 84.27% 100.00%
CHEMBL236 P41143 Delta opioid receptor 84.00% 99.35%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.94% 93.56%

Plants that contains it

Top
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.
Julbernardia paniculata
Styphnolobium japonicum

Cross-Links

Top
PubChem 440959
LOTUS LTS0275719
wikiData Q105145094