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Lauroyl Lysine

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

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Internal ID 2b2d4ba4-18e8-4cac-90bd-2016038aba7d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids
IUPAC Name (2S)-2-amino-6-(dodecanoylamino)hexanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C18H36N2O3/c1-2-3-4-5-6-7-8-9-10-14-17(21)20-15-12-11-13-16(19)18(22)23/h16H,2-15,19H2,1H3,(H,20,21)(H,22,23)/t16-/m0/s1
InChI Key GYDYJUYZBRGMCC-INIZCTEOSA-N
Popularity 7 references in papers

Physical and Chemical Properties

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Molecular Formula C18H36N2O3
Molecular Weight 328.50 g/mol
Exact Mass 328.27259301 g/mol
Topological Polar Surface Area (TPSA) 92.40 Ų
XlogP 2.20
Atomic LogP (AlogP) 3.61
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 16

Synonyms

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52315-75-0
n6-dodecanoyl-l-lysine
L-Lysine, N6-(1-oxododecyl)-
(S)-2-Amino-6-dodecanamidohexanoic acid
113171Q70B
Nepsilon-Lauroyl-L-Lysine
lauroyllysine
N6-(1-Oxododecyl)-L-lysine
(2S)-2-amino-6-(dodecanoylamino)hexanoic acid
N6-Lauroyl-L-lysine
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Lauroyl Lysine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8766 87.66%
Caco-2 - 0.7455 74.55%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6600 66.00%
OATP2B1 inhibitior - 0.8501 85.01%
OATP1B1 inhibitior + 0.9469 94.69%
OATP1B3 inhibitior + 0.9448 94.48%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.7752 77.52%
P-glycoprotein inhibitior - 0.8319 83.19%
P-glycoprotein substrate - 0.6152 61.52%
CYP3A4 substrate - 0.5988 59.88%
CYP2C9 substrate - 0.6346 63.46%
CYP2D6 substrate - 0.8048 80.48%
CYP3A4 inhibition - 0.8751 87.51%
CYP2C9 inhibition - 0.9283 92.83%
CYP2C19 inhibition - 0.9062 90.62%
CYP2D6 inhibition - 0.9223 92.23%
CYP1A2 inhibition - 0.8658 86.58%
CYP2C8 inhibition - 0.9462 94.62%
CYP inhibitory promiscuity - 0.9833 98.33%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.6439 64.39%
Eye corrosion - 0.9767 97.67%
Eye irritation - 0.6253 62.53%
Skin irritation - 0.8717 87.17%
Skin corrosion - 0.9710 97.10%
Ames mutagenesis - 0.9100 91.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3953 39.53%
Micronuclear - 0.6100 61.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.9383 93.83%
Respiratory toxicity - 0.6889 68.89%
Reproductive toxicity - 0.7000 70.00%
Mitochondrial toxicity - 0.8375 83.75%
Nephrotoxicity - 0.7483 74.83%
Acute Oral Toxicity (c) III 0.7562 75.62%
Estrogen receptor binding - 0.7629 76.29%
Androgen receptor binding - 0.7180 71.80%
Thyroid receptor binding + 0.6493 64.93%
Glucocorticoid receptor binding - 0.6248 62.48%
Aromatase binding - 0.7492 74.92%
PPAR gamma + 0.6787 67.87%
Honey bee toxicity - 0.9865 98.65%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity + 0.7234 72.34%
Fish aquatic toxicity + 0.6765 67.65%

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
CHEMBL3060 Q9Y345 Glycine transporter 2 98.31% 99.17%
CHEMBL4040 P28482 MAP kinase ERK2 98.22% 83.82%
CHEMBL2581 P07339 Cathepsin D 97.94% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 97.07% 97.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.83% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 94.99% 90.17%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 94.72% 95.17%
CHEMBL230 P35354 Cyclooxygenase-2 93.62% 89.63%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 92.28% 92.29%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 90.14% 97.21%
CHEMBL299 P17252 Protein kinase C alpha 89.68% 98.03%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.13% 92.86%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.54% 93.56%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 87.89% 100.00%
CHEMBL2514 O95665 Neurotensin receptor 2 87.87% 100.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 87.54% 92.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.38% 91.11%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.00% 100.00%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 86.59% 94.01%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 86.38% 93.10%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.32% 96.95%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 85.09% 96.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 84.74% 91.81%
CHEMBL3629 P68400 Casein kinase II alpha 84.29% 98.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.07% 90.71%
CHEMBL3492 P49721 Proteasome Macropain subunit 83.94% 90.24%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.63% 96.47%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.33% 100.00%
CHEMBL1795117 Q8TEK3 Histone-lysine N-methyltransferase, H3 lysine-79 specific 82.73% 93.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.65% 94.33%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 82.62% 90.24%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.47% 99.23%
CHEMBL1968 P07099 Epoxide hydrolase 1 81.56% 98.57%
CHEMBL5285 Q99683 Mitogen-activated protein kinase kinase kinase 5 80.92% 92.26%
CHEMBL2996 Q05655 Protein kinase C delta 80.60% 97.79%
CHEMBL340 P08684 Cytochrome P450 3A4 80.51% 91.19%

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.
There are no matching plants.

Cross-Links

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PubChem 104151
LOTUS LTS0042887
wikiData Q27251234