R-(+)-N-[15-methyl-3-(13-methyl-4Z-tetradecenoyloxy)-hexadecanoyl]glycine

Details

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Internal ID 830088bf-4448-4b71-b10f-b01d3aec407e
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids
IUPAC Name 2-[[15-methyl-3-[(Z)-13-methyltetradec-4-enoyl]oxyhexadecanoyl]amino]acetic acid
SMILES (Canonical) CC(C)CCCCCCCCCCCC(CC(=O)NCC(=O)O)OC(=O)CCC=CCCCCCCCC(C)C
SMILES (Isomeric) CC(C)CCCCCCCCCCCC(CC(=O)NCC(=O)O)OC(=O)CC/C=C\CCCCCCCC(C)C
InChI InChI=1S/C34H63NO5/c1-29(2)23-19-15-11-7-5-9-13-17-21-25-31(27-32(36)35-28-33(37)38)40-34(39)26-22-18-14-10-6-8-12-16-20-24-30(3)4/h14,18,29-31H,5-13,15-17,19-28H2,1-4H3,(H,35,36)(H,37,38)/b18-14-
InChI Key IZIYPDPHWIMFEM-JXAWBTAJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H63NO5
Molecular Weight 565.90 g/mol
Exact Mass 565.47062411 g/mol
Topological Polar Surface Area (TPSA) 92.70 Ų
XlogP 11.70
Atomic LogP (AlogP) 9.16
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 28

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of R-(+)-N-[15-methyl-3-(13-methyl-4Z-tetradecenoyloxy)-hexadecanoyl]glycine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7452 74.52%
Caco-2 - 0.8100 81.00%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8594 85.94%
OATP2B1 inhibitior - 0.5622 56.22%
OATP1B1 inhibitior + 0.8722 87.22%
OATP1B3 inhibitior + 0.9272 92.72%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8806 88.06%
P-glycoprotein inhibitior + 0.6794 67.94%
P-glycoprotein substrate - 0.7002 70.02%
CYP3A4 substrate + 0.5604 56.04%
CYP2C9 substrate + 0.6171 61.71%
CYP2D6 substrate - 0.8860 88.60%
CYP3A4 inhibition - 0.8166 81.66%
CYP2C9 inhibition - 0.8259 82.59%
CYP2C19 inhibition - 0.8814 88.14%
CYP2D6 inhibition - 0.8622 86.22%
CYP1A2 inhibition - 0.8853 88.53%
CYP2C8 inhibition - 0.8537 85.37%
CYP inhibitory promiscuity - 0.9155 91.55%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Non-required 0.6692 66.92%
Eye corrosion - 0.9798 97.98%
Eye irritation - 0.8219 82.19%
Skin irritation - 0.8383 83.83%
Skin corrosion - 0.9740 97.40%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5404 54.04%
Micronuclear - 0.5100 51.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8958 89.58%
Respiratory toxicity - 0.6222 62.22%
Reproductive toxicity - 0.9444 94.44%
Mitochondrial toxicity - 0.8250 82.50%
Nephrotoxicity - 0.6383 63.83%
Acute Oral Toxicity (c) III 0.5207 52.07%
Estrogen receptor binding + 0.6448 64.48%
Androgen receptor binding - 0.6584 65.84%
Thyroid receptor binding - 0.5944 59.44%
Glucocorticoid receptor binding - 0.4728 47.28%
Aromatase binding - 0.5752 57.52%
PPAR gamma - 0.5140 51.40%
Honey bee toxicity - 0.9216 92.16%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.7780 77.80%

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 97.86% 99.17%
CHEMBL2581 P07339 Cathepsin D 96.74% 98.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 90.35% 97.21%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.74% 97.29%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 89.16% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.82% 96.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.74% 96.47%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.43% 91.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.72% 93.56%
CHEMBL2179 P04062 Beta-glucocerebrosidase 86.24% 85.31%
CHEMBL221 P23219 Cyclooxygenase-1 85.30% 90.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.07% 96.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.38% 96.09%
CHEMBL340 P08684 Cytochrome P450 3A4 84.29% 91.19%
CHEMBL230 P35354 Cyclooxygenase-2 84.13% 89.63%
CHEMBL4588 P22894 Matrix metalloproteinase 8 84.11% 94.66%
CHEMBL1255126 O15151 Protein Mdm4 83.34% 90.20%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.22% 95.71%
CHEMBL5255 O00206 Toll-like receptor 4 82.96% 92.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.69% 94.33%
CHEMBL1781 P11387 DNA topoisomerase I 82.36% 97.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.95% 94.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.36% 100.00%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 80.03% 96.25%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 10437905
LOTUS LTS0217413
wikiData Q75068580