PlantaeDB Logo
Login Sign-up

Leucyltyrosine

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

Top
Internal ID a7e0dc5a-9d15-4e5f-8fb6-c279941d1b91
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES (Canonical) CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)N
SMILES (Isomeric) CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)N
InChI InChI=1S/C15H22N2O4/c1-9(2)7-12(16)14(19)17-13(15(20)21)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8,16H2,1-2H3,(H,17,19)(H,20,21)/t12-,13-/m0/s1
InChI Key LHSGPCFBGJHPCY-STQMWFEESA-N
Popularity 78 references in papers

Physical and Chemical Properties

Top
Molecular Formula C15H22N2O4
Molecular Weight 294.35 g/mol
Exact Mass 294.15795719 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP -1.90
Atomic LogP (AlogP) 0.88
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

Top
Leucyltyrosine
968-21-8
(S)-2-((S)-2-Amino-4-methylpentanamido)-3-(4-hydroxyphenyl)propanoic acid
leucyl-tyrosine
Leu-Tyr
CHEMBL56099
CHEBI:73591
(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
N-L-Leucyl-L-tyrosine
EINECS 213-527-8
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of Leucyltyrosine

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9724 97.24%
Caco-2 - 0.5257 52.57%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6545 65.45%
OATP2B1 inhibitior - 0.8569 85.69%
OATP1B1 inhibitior + 0.9314 93.14%
OATP1B3 inhibitior + 0.9498 94.98%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.9252 92.52%
P-glycoprotein inhibitior - 0.9065 90.65%
P-glycoprotein substrate - 0.5550 55.50%
CYP3A4 substrate - 0.5679 56.79%
CYP2C9 substrate - 0.5943 59.43%
CYP2D6 substrate - 0.7860 78.60%
CYP3A4 inhibition - 0.8994 89.94%
CYP2C9 inhibition - 0.9101 91.01%
CYP2C19 inhibition - 0.8536 85.36%
CYP2D6 inhibition - 0.9500 95.00%
CYP1A2 inhibition - 0.9278 92.78%
CYP2C8 inhibition - 0.8378 83.78%
CYP inhibitory promiscuity - 0.9867 98.67%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.6563 65.63%
Carcinogenicity (trinary) Non-required 0.6996 69.96%
Eye corrosion - 0.9953 99.53%
Eye irritation - 0.9850 98.50%
Skin irritation - 0.8301 83.01%
Skin corrosion - 0.9511 95.11%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5732 57.32%
Micronuclear + 0.7300 73.00%
Hepatotoxicity - 0.5879 58.79%
skin sensitisation - 0.8629 86.29%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.8006 80.06%
Acute Oral Toxicity (c) III 0.6306 63.06%
Estrogen receptor binding - 0.5866 58.66%
Androgen receptor binding + 0.5511 55.11%
Thyroid receptor binding - 0.6264 62.64%
Glucocorticoid receptor binding - 0.5091 50.91%
Aromatase binding - 0.6564 65.64%
PPAR gamma - 0.7146 71.46%
Honey bee toxicity - 0.9610 96.10%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.7900 79.00%
Fish aquatic toxicity + 0.8102 81.02%

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
CHEMBL2581 P07339 Cathepsin D 99.36% 98.95%
CHEMBL1255126 O15151 Protein Mdm4 96.25% 90.20%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 95.60% 92.29%
CHEMBL3359 P21462 Formyl peptide receptor 1 95.26% 93.56%
CHEMBL221 P23219 Cyclooxygenase-1 94.60% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.26% 96.09%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 92.03% 93.10%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.88% 99.17%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 91.44% 100.00%
CHEMBL2514 O95665 Neurotensin receptor 2 90.42% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.03% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 89.53% 83.82%
CHEMBL3837 P07711 Cathepsin L 89.41% 96.61%
CHEMBL236 P41143 Delta opioid receptor 87.74% 99.35%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 87.54% 97.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.08% 95.56%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 86.85% 92.80%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.84% 97.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.59% 96.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.53% 90.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.27% 91.11%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.13% 95.50%
CHEMBL3492 P49721 Proteasome Macropain subunit 83.71% 90.24%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 83.17% 90.93%
CHEMBL268 P43235 Cathepsin K 83.02% 96.85%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 81.23% 83.10%
CHEMBL1951 P21397 Monoamine oxidase A 80.58% 91.49%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.02% 99.15%

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.
There are no matching plants.

Cross-Links

Top
PubChem 70410
LOTUS LTS0019216
wikiData Q27141905