Methyl 6-methoxyhexadecanoate

Details

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Internal ID be30baa2-a1e1-4120-a6ed-ba6a3ad80fbc
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters
IUPAC Name methyl 6-methoxyhexadecanoate
SMILES (Canonical) CCCCCCCCCCC(CCCCC(=O)OC)OC
SMILES (Isomeric) CCCCCCCCCCC(CCCCC(=O)OC)OC
InChI InChI=1S/C18H36O3/c1-4-5-6-7-8-9-10-11-14-17(20-2)15-12-13-16-18(19)21-3/h17H,4-16H2,1-3H3
InChI Key JJMCFVFRFNRJFL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C18H36O3
Molecular Weight 300.50 g/mol
Exact Mass 300.26644501 g/mol
Topological Polar Surface Area (TPSA) 35.50 Ų
XlogP 6.10
Atomic LogP (AlogP) 5.27
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 6-methoxyhexadecanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9925 99.25%
Caco-2 + 0.7935 79.35%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6002 60.02%
OATP2B1 inhibitior - 0.8494 84.94%
OATP1B1 inhibitior + 0.9333 93.33%
OATP1B3 inhibitior + 0.9415 94.15%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.6495 64.95%
P-glycoprotein inhibitior - 0.7496 74.96%
P-glycoprotein substrate - 0.8013 80.13%
CYP3A4 substrate - 0.5675 56.75%
CYP2C9 substrate - 0.6131 61.31%
CYP2D6 substrate - 0.8668 86.68%
CYP3A4 inhibition - 0.9670 96.70%
CYP2C9 inhibition - 0.9019 90.19%
CYP2C19 inhibition - 0.9371 93.71%
CYP2D6 inhibition - 0.9500 95.00%
CYP1A2 inhibition - 0.7351 73.51%
CYP2C8 inhibition - 0.9361 93.61%
CYP inhibitory promiscuity - 0.8748 87.48%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6423 64.23%
Carcinogenicity (trinary) Non-required 0.6984 69.84%
Eye corrosion + 0.8077 80.77%
Eye irritation + 0.9423 94.23%
Skin irritation - 0.8436 84.36%
Skin corrosion - 0.9942 99.42%
Ames mutagenesis - 0.8900 89.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3630 36.30%
Micronuclear - 0.9900 99.00%
Hepatotoxicity - 0.5893 58.93%
skin sensitisation + 0.4817 48.17%
Respiratory toxicity - 0.9556 95.56%
Reproductive toxicity - 0.9778 97.78%
Mitochondrial toxicity - 0.9875 98.75%
Nephrotoxicity + 0.6021 60.21%
Acute Oral Toxicity (c) III 0.8584 85.84%
Estrogen receptor binding - 0.7567 75.67%
Androgen receptor binding - 0.8241 82.41%
Thyroid receptor binding - 0.5063 50.63%
Glucocorticoid receptor binding - 0.6942 69.42%
Aromatase binding - 0.8409 84.09%
PPAR gamma + 0.6420 64.20%
Honey bee toxicity - 0.9665 96.65%
Biodegradation + 0.5500 55.00%
Crustacea aquatic toxicity + 0.8293 82.93%
Fish aquatic toxicity + 0.8784 87.84%

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 97.31% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.93% 96.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.21% 97.29%
CHEMBL2581 P07339 Cathepsin D 92.97% 98.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.07% 95.17%
CHEMBL299 P17252 Protein kinase C alpha 90.77% 98.03%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 89.99% 92.08%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.54% 92.86%
CHEMBL5255 O00206 Toll-like receptor 4 88.28% 92.50%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 88.13% 85.94%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.97% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.65% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.13% 91.11%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.83% 94.33%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 85.19% 91.81%
CHEMBL2996 Q05655 Protein kinase C delta 85.19% 97.79%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 83.98% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.26% 96.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.73% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 82.41% 91.19%
CHEMBL256 P0DMS8 Adenosine A3 receptor 82.05% 95.93%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.74% 100.00%
CHEMBL230 P35354 Cyclooxygenase-2 81.71% 89.63%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.25% 94.00%

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.
Alvaradoa amorphoides

Cross-Links

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PubChem 162864515
LOTUS LTS0032039
wikiData Q105129724