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3-Hydroxy-2-[[2-[[14-methyl-3-(13-methyltetradecanoyloxy)pentadecanoyl]amino]acetyl]amino]propanoic acid

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 4d6471a5-5f67-4a56-8078-71f210e92a26
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name 3-hydroxy-2-[[2-[[14-methyl-3-(13-methyltetradecanoyloxy)pentadecanoyl]amino]acetyl]amino]propanoic acid
SMILES (Canonical) CC(C)CCCCCCCCCCCC(=O)OC(CCCCCCCCCCC(C)C)CC(=O)NCC(=O)NC(CO)C(=O)O
SMILES (Isomeric) CC(C)CCCCCCCCCCCC(=O)OC(CCCCCCCCCCC(C)C)CC(=O)NCC(=O)NC(CO)C(=O)O
InChI InChI=1S/C36H68N2O7/c1-29(2)22-18-14-10-6-5-7-13-17-21-25-35(42)45-31(24-20-16-12-9-8-11-15-19-23-30(3)4)26-33(40)37-27-34(41)38-32(28-39)36(43)44/h29-32,39H,5-28H2,1-4H3,(H,37,40)(H,38,41)(H,43,44)
InChI Key SGQHHKMEFFGXAS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H68N2O7
Molecular Weight 640.90 g/mol
Exact Mass 640.50265251 g/mol
Topological Polar Surface Area (TPSA) 142.00 Ų
XlogP 10.60
Atomic LogP (AlogP) 7.47
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 31

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-Hydroxy-2-[[2-[[14-methyl-3-(13-methyltetradecanoyloxy)pentadecanoyl]amino]acetyl]amino]propanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5000 50.00%
Caco-2 - 0.8370 83.70%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7854 78.54%
OATP2B1 inhibitior - 0.5613 56.13%
OATP1B1 inhibitior + 0.9044 90.44%
OATP1B3 inhibitior + 0.9254 92.54%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.6174 61.74%
P-glycoprotein inhibitior + 0.6826 68.26%
P-glycoprotein substrate - 0.6144 61.44%
CYP3A4 substrate + 0.5687 56.87%
CYP2C9 substrate + 0.6240 62.40%
CYP2D6 substrate - 0.8802 88.02%
CYP3A4 inhibition - 0.8271 82.71%
CYP2C9 inhibition - 0.8807 88.07%
CYP2C19 inhibition - 0.8798 87.98%
CYP2D6 inhibition - 0.8813 88.13%
CYP1A2 inhibition - 0.9034 90.34%
CYP2C8 inhibition - 0.8728 87.28%
CYP inhibitory promiscuity - 0.9285 92.85%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6651 66.51%
Eye corrosion - 0.9789 97.89%
Eye irritation - 0.8596 85.96%
Skin irritation - 0.8665 86.65%
Skin corrosion - 0.9709 97.09%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6659 66.59%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.5073 50.73%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity - 0.7053 70.53%
Mitochondrial toxicity - 0.7500 75.00%
Nephrotoxicity + 0.4869 48.69%
Acute Oral Toxicity (c) III 0.6828 68.28%
Estrogen receptor binding + 0.6194 61.94%
Androgen receptor binding - 0.6326 63.26%
Thyroid receptor binding - 0.6271 62.71%
Glucocorticoid receptor binding - 0.5485 54.85%
Aromatase binding + 0.5253 52.53%
PPAR gamma + 0.5856 58.56%
Honey bee toxicity - 0.8883 88.83%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity - 0.6376 63.76%
Fish aquatic toxicity - 0.4716 47.16%

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
CHEMBL2581 P07339 Cathepsin D 98.76% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.03% 99.17%
CHEMBL4040 P28482 MAP kinase ERK2 93.42% 83.82%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.84% 93.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.40% 91.11%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 92.08% 97.21%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.21% 96.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 90.95% 97.29%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 90.92% 100.00%
CHEMBL230 P35354 Cyclooxygenase-2 90.58% 89.63%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 89.98% 96.67%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.08% 96.09%
CHEMBL5255 O00206 Toll-like receptor 4 88.85% 92.50%
CHEMBL1255126 O15151 Protein Mdm4 88.69% 90.20%
CHEMBL2179 P04062 Beta-glucocerebrosidase 88.63% 85.31%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 87.93% 89.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.36% 94.45%
CHEMBL236 P41143 Delta opioid receptor 86.17% 99.35%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.09% 96.47%
CHEMBL340 P08684 Cytochrome P450 3A4 85.54% 91.19%
CHEMBL221 P23219 Cyclooxygenase-1 84.77% 90.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.53% 90.71%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 82.26% 96.25%
CHEMBL2664 P23526 Adenosylhomocysteinase 81.86% 86.67%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.26% 95.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.18% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.05% 94.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.75% 96.95%

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 10077904
LOTUS LTS0142160
wikiData Q104197278